(1R,2R)-2-(methoxycarbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 290193
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: O=C([C@H]1[C@H](C(=O)OC)CCCC1)O
• Canonical SMILES: COC(=O)[C@@H]1CCCC[C@H]1C(=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)/t6-,7-/m1/s1
• InChIKey: BOVPVRGRPPYECC-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96894-64-3
• PubChem SID: 180675724
• PubChem CID: 53693472

CALCULATED PROPERTIES

• 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
• Acid pKa: 4.297856
• H Acceptors: 3

PROPERTIES

Product Information

• Purity: 95+%