3-(methoxycarbonyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 235204
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C(=O)(C1CC(C(=O)OC)CC1)O
• Canonical SMILES: COC(=O)C1CCC(C1)C(=O)O
• InChI: InChI=1S/C8H12O4/c1-12-8(11)6-3-2-5(4-6)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)
• InChIKey: FVUHGTQDOMGZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)cyclopentane-1-carboxylic acid
• Synonyms: 3-(methoxycarbonyl)cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19688558
• PubChem SID: 164291114
• PubChem CID: 242320

CALCULATED PROPERTIES

• Acid pKa: 4.2042723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50041634
• LogD (pH = 7.4): -2.2163184
• Log P: 0.8142264
• Molar Refractivity: 40.2539 cm^3
• Polarizability: 16.128157 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.641

Product Information

• Purity: 95%