Metabolite 2-ene-Valproic acid

Name
2-ene-Valproic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
6W67L10M6T
CAS number
Not Available
Weight
Average: 142.1956
Monoisotopic: 142.099379692
Chemical Formula
C8H14O2
InChI Key
ZKNJEOBYOLUGKJ-FNORWQNLSA-N
InChI
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+
IUPAC Name
(2E)-2-propylpent-2-enoic acid
SMILES
[H]\C(CC)=C(\CCC)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004j-9200000000-a3278b5bf0d6e0fb2aa3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-9400000000-f01c56c9d08d6ac22643
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-7900000000-272260328a00b4f0f703
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-692f2791ce95dfc86f58
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-4ac9e132530f8990af0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-0ae545db5e4011585c48
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-a0e1ea393d6b761b5239
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-135.3095901
predicted
DarkChem Lite v0.1.0
[M-H]-130.86206
predicted
DeepCCS 1.0 (2019)
[M+H]+134.51207
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.1632
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013902
KEGG Compound
C16653
ChemSpider
4941657
ChEBI
80639
ChEMBL
CHEMBL117487
ZINC
ZINC000022066124
Predicted Properties
PropertyValueSource
Water Solubility3.53 mg/mLALOGPS
logP2.31ALOGPS
logP2.65Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.99Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity41.12 m3·mol-1Chemaxon
Polarizability16.33 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon