1-cyclopentyl-4,4-dimethylpentan-3-one

• ChemBase ID: 283398
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: C(=O)(C(C)(C)C)CCC1CCCC1
• Canonical SMILES: O=C(C(C)(C)C)CCC1CCCC1
• InChI: InChI=1S/C12H22O/c1-12(2,3)11(13)9-8-10-6-4-5-7-10/h10H,4-9H2,1-3H3
• InChIKey: JDUDIAFLOCSYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4,4-dimethylpentan-3-one
• IUPAC Traditional name: 1-cyclopentyl-4,4-dimethylpentan-3-one
• Synonyms: 1-cyclopentyl-4,4-dimethylpentan-3-one

Database IDs

• MDL Number: MFCD14651228
• PubChem SID: 180668929
• PubChem CID: 54595758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.20792
• LogD (pH = 7.4): 4.20792
• Log P: 4.20792
• Molar Refractivity: 55.6745 cm^3
• Polarizability: 22.187208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.869

Product Information

• Purity: 95%