Metabolite 4-ene-Valproic acid
- Name
- 4-ene-Valproic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2GYI36I25W
- CAS number
- Not Available
- Weight
- Average: 142.1956
Monoisotopic: 142.099379692 - Chemical Formula
- C8H14O2
- InChI Key
- UMYDNZXEHYSVFY-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)
- IUPAC Name
- 2-propylpent-4-enoic acid
- SMILES
- CCCC(CC=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]- 134.5723901 predictedDarkChem Lite v0.1.0 [M-H]- 128.7004 predictedDeepCCS 1.0 (2019) [M+H]+ 131.5806 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.26886 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013897
- KEGG Compound
- C16648
- ChemSpider
- 94669
- ChEBI
- 80634
- ChEMBL
- CHEMBL1367
- Predicted Properties
Property Value Source Water Solubility 4.11 mg/mL ALOGPS logP 2.21 ALOGPS logP 2.49 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 5.06 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 5 Chemaxon Refractivity 40.29 m3·mol-1 Chemaxon Polarizability 16.07 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