1,3-dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate

• ChemBase ID: 82045
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: O=C(C1(C(C(C(=O)OC)CC1)(C)C)C)OC
• Canonical SMILES: COC(=O)C1CCC(C1(C)C)(C)C(=O)OC
• InChI: InChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3
• InChIKey: JTQKJWYDOXYYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
• Synonyms: Dimethyl camphorate

Database IDs

• MDL Number: MFCD00087534
• PubChem SID: 162069164
• PubChem CID: 348846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.103201
• LogD (pH = 7.4): 2.103201
• Log P: 2.103201
• Molar Refractivity: 58.5477 cm^3
• Polarizability: 23.66967 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true