4-(methoxycarbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 260808
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(=O)(C1CCC(C(=O)OC)CC1)O
• Canonical SMILES: COC(=O)C1CCC(CC1)C(=O)O
• InChI: InChI=1S/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)
• InChIKey: ZQJNPHCQABYENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)cyclohexane-1-carboxylic acid
• Synonyms: 4-(methoxycarbonyl)cyclohexane-1-carboxylic acid; (1R,4R)-4-(methoxycarbonyl)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 15177-67-0
• MDL Number: MFCD06797561
• PubChem SID: 164316718
• PubChem CID: 296850

CALCULATED PROPERTIES

• Acid pKa: 4.3090224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04269195
• LogD (pH = 7.4): -1.6976111
• Log P: 1.258795
• Molar Refractivity: 44.8549 cm^3
• Polarizability: 17.947084 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.696

Product Information

• Purity: 95%; 97%