3-(furan-2-yl)-6-methylheptanoic acid

• ChemBase ID: 119506
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: c1(occc1)C(CC(=O)O)CCC(C)C
• Canonical SMILES: CC(CCC(c1ccco1)CC(=O)O)C
• InChI: InChI=1S/C12H18O3/c1-9(2)5-6-10(8-12(13)14)11-4-3-7-15-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,13,14)
• InChIKey: JEKLOINPWUACIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-6-methylheptanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-6-methylheptanoic acid
• Synonyms: 3-(furan-2-yl)-6-methylheptanoic acid

Database IDs

• PubChem SID: 162107632
• PubChem CID: 3309328

CALCULATED PROPERTIES

• Acid pKa: 4.815267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1799006
• LogD (pH = 7.4): 0.40645623
• Log P: 2.9455998
• Molar Refractivity: 57.3347 cm^3
• Polarizability: 22.443844 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds