3-ethylpent-2-enoic acid

• ChemBase ID: 237864
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=C(CC)CC)C(=O)O
• Canonical SMILES: CCC(=CC(=O)O)CC
• InChI: InChI=1S/C7H12O2/c1-3-6(4-2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: LKHHEMHSIKGIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172807
• PubChem SID: 164293774
• PubChem CID: 12748359

CALCULATED PROPERTIES

• Acid pKa: 5.1850224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5658767
• LogD (pH = 7.4): -0.14497814
• Log P: 2.0520809
• Molar Refractivity: 36.4489 cm^3
• Polarizability: 13.895591 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%