4-(propan-2-yl)cycloheptan-1-one

• ChemBase ID: 279283
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1(=O)CCC(C(C)C)CCC1
• Canonical SMILES: O=C1CCCC(CC1)C(C)C
• InChI: InChI=1S/C10H18O/c1-8(2)9-4-3-5-10(11)7-6-9/h8-9H,3-7H2,1-2H3
• InChIKey: UXKHYNGZHNLMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)cycloheptan-1-one
• IUPAC Traditional name: 4-isopropylcycloheptan-1-one
• Synonyms: 4-(propan-2-yl)cycloheptan-1-one

Database IDs

• MDL Number: MFCD22566095
• PubChem SID: 164335193
• PubChem CID: 21541961

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9513698
• LogD (pH = 7.4): 2.9513698
• Log P: 2.9513698
• Molar Refractivity: 46.5466 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.871

Product Information

• Purity: 95%