2-(propan-2-yl)cyclopentan-1-one

• ChemBase ID: 241924
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C1(=O)C(C(C)C)CCC1
• Canonical SMILES: CC(C1CCCC1=O)C
• InChI: InChI=1S/C8H14O/c1-6(2)7-4-3-5-8(7)9/h6-7H,3-5H2,1-2H3
• InChIKey: RKZBBVUTJFJAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)cyclopentan-1-one
• IUPAC Traditional name: 2-isopropylcyclopentan-1-one
• Synonyms: 2-(propan-2-yl)cyclopentan-1-one

Database IDs

• MDL Number: MFCD10566391
• PubChem SID: 164297834
• PubChem CID: 11170976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3181996
• LogD (pH = 7.4): 2.3181996
• Log P: 2.3181996
• Molar Refractivity: 37.3705 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%