oct-3-enoic acid

• ChemBase ID: 109253
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCCC/C=C/CC(=O)O
• Canonical SMILES: CCCC/C=C/CC(=O)O
• InChI: InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)
• InChIKey: IWPOSDLLFZKGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-3-enoic acid
• IUPAC Traditional name: oct-3-enoic acid
• Synonyms: 3-OCTENOIC ACID

Database IDs

• CAS Number: 1577-19-1
• PubChem SID: 162094926
• PubChem CID: 5282716

CALCULATED PROPERTIES

• Acid pKa: 5.054157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7596548
• LogD (pH = 7.4): 0.017876133
• Log P: 2.3381119
• Molar Refractivity: 41.3922 cm^3
• Polarizability: 15.733859 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true