2-(methoxycarbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 71563
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: O(C(=O)C1CCCCC1C(=O)O)C
• Canonical SMILES: COC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C9H14O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)
• InChIKey: BOVPVRGRPPYECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(methoxycarbonyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(Methoxycarbonyl)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162103943
• PubChem CID: 3255762

CALCULATED PROPERTIES

• Acid pKa: 4.297856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03224473
• LogD (pH = 7.4): -1.7057585
• 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

Safety Information

• Storage Warning: IRRITANT