3-(methoxycarbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 259832
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(=O)(C1CC(C(=O)OC)CCC1)O
• Canonical SMILES: COC(=O)C1CCCC(C1)C(=O)O
• InChI: InChI=1S/C9H14O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)
• InChIKey: PODOUIALODEQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)cyclohexane-1-carboxylic acid
• Synonyms: 3-(methoxycarbonyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD17170191
• PubChem SID: 164315742
• PubChem CID: 317553

CALCULATED PROPERTIES

• Acid pKa: 4.308697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04238781
• LogD (pH = 7.4): -1.6978492
• 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

• Hydrophobicity(logP): 1.2

Product Information

• Purity: 95%