3-propylhex-2-enoic acid

• ChemBase ID: 246292
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=C(CCC)CCC)C(=O)O
• Canonical SMILES: CCCC(=CC(=O)O)CCC
• InChI: InChI=1S/C9H16O2/c1-3-5-8(6-4-2)7-9(10)11/h7H,3-6H2,1-2H3,(H,10,11)
• InChIKey: LMCKTTNJLDJGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylhex-2-enoic acid
• IUPAC Traditional name: 3-propylhex-2-enoic acid
• Synonyms: 3-propylhex-2-enoic acid

Database IDs

• MDL Number: MFCD01723183
• PubChem SID: 164302202
• PubChem CID: 3042130

CALCULATED PROPERTIES

• Acid pKa: 5.284769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5195844
• LogD (pH = 7.4): 0.83908683
• Log P: 2.9412181
• Molar Refractivity: 45.6509 cm^3
• Polarizability: 17.573761 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.395

Product Information

• Purity: 95%