1-(2-methylpropyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 236616
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1(C(=O)O)(CC(C)C)CCCC1
• Canonical SMILES: CC(CC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C10H18O2/c1-8(2)7-10(9(11)12)5-3-4-6-10/h8H,3-7H2,1-2H3,(H,11,12)
• InChIKey: NERLYDILUOMBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16860494
• PubChem SID: 164292526
• PubChem CID: 20743617

CALCULATED PROPERTIES

• Acid pKa: 4.9568458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5257046
• LogD (pH = 7.4): 0.7672594
• Log P: 3.1777585
• Molar Refractivity: 47.4965 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.254

Product Information

• Purity: 95%