Metabolite (3E)-2-Propylpent-3-enoic acid (3E-Ene-VPA)
- Name
- (3E)-2-Propylpent-3-enoic acid (3E-Ene-VPA)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 142.1956
Monoisotopic: 142.099379692 - Chemical Formula
- C8H14O2
- InChI Key
- WTMAHJABDOHPDJ-HWKANZROSA-N
- InChI
- InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3+
- IUPAC Name
- (3E)-2-propylpent-3-enoic acid
- SMILES
- [H]\C(C)=C(\[H])C(CCC)C(O)=O
- Reactions
- Valproic acid (3E)-2-Propylpent-3-enoic acid (3E-Ene-VPA)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.8370901 predictedDarkChem Lite v0.1.0 [M-H]- 129.63907 predictedDeepCCS 1.0 (2019) [M+H]+ 133.45149 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.30766 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013904
- ChemSpider
- 4944139
- ChEBI
- 195734
- ChEMBL
- CHEMBL3706503
- Predicted Properties
Property Value Source Water Solubility 2.43 mg/mL ALOGPS logP 2.33 ALOGPS logP 2.44 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 5.01 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 41.37 m3·mol-1 Chemaxon Polarizability 16.36 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