3-cyclohexylbut-2-enoic acid

• ChemBase ID: 275485
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C(=C(\C1CCCCC1)/C)/C(=O)O
• Canonical SMILES: C/C(=C\C(=O)O)/C1CCCCC1
• InChI: InChI=1S/C10H16O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,11,12)
• InChIKey: WVRIPRILKKOIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01734580
• PubChem SID: 164331395
• PubChem CID: 6537440

CALCULATED PROPERTIES

• Acid pKa: 5.1159863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2306554
• LogD (pH = 7.4): 0.50224876
• Log P: 2.7645113
• Molar Refractivity: 48.3973 cm^3
• Polarizability: 18.687645 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.4

Product Information

• Purity: 95%