1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

• ChemBase ID: 123285
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C1(C(C(C(=O)O)CC1)(C)C)(C(=O)O)C
• Canonical SMILES: OC(=O)C1CCC(C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
• InChIKey: LSPHULWDVZXLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
• IUPAC Traditional name: camphoric acid
• Synonyms: 1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

Database IDs

• PubChem SID: 162217638
• PubChem CID: 21491

CALCULATED PROPERTIES

• Acid pKa: 4.06621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4023106
• LogD (pH = 7.4): -3.8919137
• Log P: 1.8114128
• Molar Refractivity: 49.0095 cm^3
• Polarizability: 19.531307 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true