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

• ChemBase ID: 74142
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: O(C(=O)C1C(C)(C(CC1)(C(=O)O)C)C)C
• Canonical SMILES: COC(=O)C1CCC(C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C11H18O4/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14/h7H,5-6H2,1-4H3,(H,13,14)
• InChIKey: VFNNTVXOZWMVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
• Synonyms: 3-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid; 3-Methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid; 1,2,2-Trimethyl-cyclopentane-1,3-dicarboxylic acid 3-methyl ester

Database IDs

• CAS Number: 306935-15-9
• MDL Number: MFCD00729045
• PubChem SID: 162039061
• PubChem CID: 274491

CALCULATED PROPERTIES

• Acid pKa: 4.422305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84626734
• LogD (pH = 7.4): -0.9134008
• 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: 62-64°C
• Partition Coefficient: 1.541

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%