1,3-dimethyl 2-cyclopentylpropanedioate

• ChemBase ID: 247463
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(C(=O)OC)(C(=O)OC)C1CCCC1
• Canonical SMILES: COC(=O)C(C(=O)OC)C1CCCC1
• InChI: InChI=1S/C10H16O4/c1-13-9(11)8(10(12)14-2)7-5-3-4-6-7/h7-8H,3-6H2,1-2H3
• InChIKey: KCCNEJJMJHDVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-cyclopentylpropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-cyclopentylpropanedioate
• Synonyms: 1,3-dimethyl 2-cyclopentylpropanedioate

Database IDs

• MDL Number: MFCD03844781
• PubChem SID: 164303373
• PubChem CID: 14831157

CALCULATED PROPERTIES

• Acid pKa: 14.485292
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6606563
• LogD (pH = 7.4): 1.6606563
• Log P: 1.6606563
• Molar Refractivity: 49.6499 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.16

Product Information

• Purity: 95%