Metabolite 2-n-Propyl-4-oxopentanoic acid

Name
2-n-Propyl-4-oxopentanoic acid
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 158.195
Monoisotopic: 158.094294314
Chemical Formula
C8H14O3
InChI Key
HJRMYVTYHORJKC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)
IUPAC Name
4-oxo-2-propylpentanoic acid
SMILES
CCCC(CC(C)=O)C(O)=O
Reactions
External Links
Human Metabolome Database
HMDB0060683
KEGG Compound
C16655
ChemSpider
2962072
ChEBI
80641
ChEMBL
CHEMBL3706508
Predicted Properties
PropertyValueSource
Water Solubility8.95 mg/mLALOGPS
logP1.14ALOGPS
logP1.36ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.63ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.86 m3·mol-1ChemAxon
Polarizability16.91 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon