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

• ChemBase ID: 74143
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: O=C(C1CCC(C1(C)C)(C(=O)OC)C)O
• Canonical SMILES: COC(=O)C1(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)
• InChIKey: CNHMFZIFLREWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306935-16-0
• MDL Number: MFCD00729046
• PubChem SID: 162039062
• PubChem CID: 2736737

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

Physical Property

• Melting Point: 74-78°C

Safety Information

• Storage Warning: Irritant