(3R)-3-(methoxycarbonyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid

• ChemBase ID: 182172
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: [C@]1(C(C(C(=O)O)CC1)(C)C)(C(=O)OC)C
• Canonical SMILES: COC(=O)[C@]1(C)CCC(C1(C)C)C(=O)O
• InChI: InChI=1S/C11H18O4/c1-10(2)7(8(12)13)5-6-11(10,3)9(14)15-4/h7H,5-6H2,1-4H3,(H,12,13)/t7?,11-/m0/s1
• InChIKey: CNHMFZIFLREWPF-QRIDDKLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(methoxycarbonyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: (3R)-3-(methoxycarbonyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid

Database IDs

• PubChem SID: 164238082
• PubChem CID: 16395377

CALCULATED PROPERTIES

• Acid pKa: 4.466898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8871019
• LogD (pH = 7.4): -0.8782467
• Log P: 1.957307
• Molar Refractivity: 53.7786 cm^3
• Polarizability: 21.596575 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds