2-(3-methylbutyl)cyclopentan-1-one

• ChemBase ID: 269289
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1(=O)C(CCC(C)C)CCC1
• Canonical SMILES: CC(CCC1CCCC1=O)C
• InChI: InChI=1S/C10H18O/c1-8(2)6-7-9-4-3-5-10(9)11/h8-9H,3-7H2,1-2H3
• InChIKey: ABCLHVMFOGJNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)cyclopentan-1-one
• IUPAC Traditional name: 2-(3-methylbutyl)cyclopentan-1-one
• Synonyms: 2-(3-methylbutyl)cyclopentan-1-one

Database IDs

• MDL Number: MFCD00797945
• PubChem SID: 164325199
• PubChem CID: 50986563

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.207337
• LogD (pH = 7.4): 3.207337
• Log P: 3.207337
• Molar Refractivity: 46.5725 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%