2-(methoxycarbonyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 247948
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1(C(C(=O)OC)CCC1)C(=O)O
• Canonical SMILES: COC(=O)C1CCCC1C(=O)O
• InChI: InChI=1S/C8H12O4/c1-12-8(11)6-4-2-3-5(6)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)
• InChIKey: KYGFHAUBFNTXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 2-(methoxycarbonyl)cyclopentane-1-carboxylic acid
• Synonyms: 2-(methoxycarbonyl)cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11977770
• PubChem SID: 164303858
• PubChem CID: 13239030

CALCULATED PROPERTIES

• Acid pKa: 4.193436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5106731
• LogD (pH = 7.4): -2.2236855
• 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): 0.792

Product Information

• Purity: 95%