cyclopentane-1,3-dicarboxylic acid

• ChemBase ID: 287987
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: O=C(C1CC(C(=O)O)CC1)O
• Canonical SMILES: OC(=O)C1CCC(C1)C(=O)O
• InChI: InChI=1S/C7H10O4/c8-6(9)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)
• InChIKey: LNGJOYPCXLOTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentane-1,3-dicarboxylic acid
• IUPAC Traditional name: cyclopentane-1,3-dicarboxylic acid
• Synonyms: Cyclopentane-1,3-dicarboxylic acid

Database IDs

• CAS Number: 4056-78-4
• PubChem SID: 180673518
• PubChem CID: 107216

CALCULATED PROPERTIES

• Acid pKa: 3.7790828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0500498
• LogD (pH = 7.4): -5.413677
• Log P: 0.66833234
• Molar Refractivity: 35.4848 cm^3
• Polarizability: 14.084343 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%