Undecanal

Identification

Name
Undecanal
Accession Number
DB04093  (EXPT03190)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 3092 / NSC-22578
Categories
Not Available
UNII
B6P0A9PSHN
CAS number
Not Available
Weight
Average: 170.2918
Monoisotopic: 170.167065326
Chemical Formula
C11H22O
InChI Key
KMPQYAYAQWNLME-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
IUPAC Name
undecanal
SMILES
CCCCCCCCCCC=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

Dieter Reinehr, Josef Pfeifer, "Substituted 11-amino-undeca-4,8-dienal and 11-amino-undecanal derivatives and processes for their preparation." U.S. Patent US4277621, issued February, 1963.

US4277621
General References
Not Available
External Links
Human Metabolome Database
HMDB0030941
PubChem Compound
8186
PubChem Substance
46505996
ChemSpider
7894
ChEBI
46202
ChEMBL
CHEMBL1236576
HET
UNA
Wikipedia
Undecanal
PDB Entries
1e02 / 1gt4

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00201 mg/mLALOGPS
logP4.98ALOGPS
logP3.88ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity53.15 m3·mol-1ChemAxon
Polarizability22.77 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.9851
Caco-2 permeable+0.8562
P-glycoprotein substrateNon-substrate0.6717
P-glycoprotein inhibitor INon-inhibitor0.8894
P-glycoprotein inhibitor IINon-inhibitor0.89
Renal organic cation transporterNon-inhibitor0.8839
CYP450 2C9 substrateNon-substrate0.8205
CYP450 2D6 substrateNon-substrate0.8595
CYP450 3A4 substrateNon-substrate0.7271
CYP450 1A2 substrateInhibitor0.7096
CYP450 2C9 inhibitorNon-inhibitor0.9372
CYP450 2D6 inhibitorNon-inhibitor0.9645
CYP450 2C19 inhibitorNon-inhibitor0.9645
CYP450 3A4 inhibitorNon-inhibitor0.9876
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9015
Ames testNon AMES toxic0.9812
CarcinogenicityCarcinogens 0.5807
BiodegradationReady biodegradable0.7513
Rat acute toxicity1.5199 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8058
hERG inhibition (predictor II)Non-inhibitor0.8444
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-2fcad3720d90d5be38ab
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-0e1bd3711b82727e6689
Mass Spectrum (Electron Ionization)MSsplash10-052f-9000000000-bf7a71c1bd03239ab7a8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-67b8841e092bbd49e391
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fkc-8900000000-048c31ce18fdfae436c8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-f2b47c943ccc26690308
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-aabb1d97bb6f95daa821
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-f185c1a0cfe4a12e3a09
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-124d4d8149a47c2e115f
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Medium-chain aldehydes
Alternative Parents
Alpha-hydrogen aldehydes / Organic oxides / Hydrocarbon derivatives
Substituents
Medium-chain aldehyde / Alpha-hydrogen aldehyde / Organic oxide / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
fatty aldehyde (CHEBI:46202) / Fatty aldehydes (LMFA06000064)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:49