Metabolite 2,4-Diene-VPA
- Name
- 2,4-Diene-VPA
- Description
- secondary metabolite of valproic acid
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 140.1797
Monoisotopic: 140.083729628 - Chemical Formula
- C8H12O2
- InChI Key
- UUILWXIBBZVJDU-FNORWQNLSA-N
- InChI
- InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5+
- IUPAC Name
- (2E)-2-propylpenta-2,4-dienoic acid
- SMILES
- CCC\C(=C/C=C)C(O)=O
- Reactions
- Valproic acid 4-ene-Valproic acid
- 4-ene-Valproic acid 2,4-Diene-VPA
- Valproic acid 4-ene-Valproic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.3210111 predictedDarkChem Lite v0.1.0 [M-H]- 130.22557 predictedDeepCCS 1.0 (2019) [M+H]+ 134.05757 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.74095 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060682
- KEGG Compound
- C16656
- ChemSpider
- 4945939
- ChEBI
- 80642
- ChEMBL
- CHEMBL3706507
- ZINC
- ZINC000022066121
- Predicted Properties
Property Value Source Water Solubility 5.49 mg/mL ALOGPS logP 2.28 ALOGPS logP 2.34 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 4.86 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 41.17 m3·mol-1 Chemaxon Polarizability 15.5 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon