1,3-dimethyl cyclopentane-1,3-dicarboxylate

• ChemBase ID: 293811
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: O=C(C1CC(C(=O)OC)CC1)OC
• Canonical SMILES: COC(=O)C1CCC(C1)C(=O)OC
• InChI: InChI=1S/C9H14O4/c1-12-8(10)6-3-4-7(5-6)9(11)13-2/h6-7H,3-5H2,1-2H3
• InChIKey: SQFQEQDRLAZVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl cyclopentane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl cyclopentane-1,3-dicarboxylate
• Synonyms: Dimethyl cyclopentane-1,3-dicarboxylate

Database IDs

• CAS Number: 2435-36-1
• PubChem SID: 180679342
• PubChem CID: 200652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96012044
• LogD (pH = 7.4): 0.96012044
• Log P: 0.96012044
• Molar Refractivity: 45.023 cm^3
• Polarizability: 18.185108 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%