3-cyclohexylprop-2-enoic acid

• ChemBase ID: 276502
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C(=O)(/C=C/C1CCCCC1)O
• Canonical SMILES: OC(=O)/C=C/C1CCCCC1
• InChI: InChI=1S/C9H14O2/c10-9(11)7-6-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,10,11)
• InChIKey: GYEYFOYXHNRMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03002774
• PubChem SID: 164332412
• PubChem CID: 5382614

CALCULATED PROPERTIES

• Acid pKa: 5.0699754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9542706
• LogD (pH = 7.4): 0.21570458
• Log P: 2.52115
• Molar Refractivity: 44.1153 cm^3
• Polarizability: 16.848385 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%