4-tert-butylcycloheptan-1-one

• ChemBase ID: 279288
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: C(C1CCC(=O)CCC1)(C)(C)C
• Canonical SMILES: O=C1CCCC(CC1)C(C)(C)C
• InChI: InChI=1S/C11H20O/c1-11(2,3)9-5-4-6-10(12)8-7-9/h9H,4-8H2,1-3H3
• InChIKey: PDCFNNIMYIKGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcycloheptan-1-one
• IUPAC Traditional name: 4-tert-butylcycloheptan-1-one
• Synonyms: 4-tert-butylcycloheptan-1-one

Database IDs

• MDL Number: MFCD22566096
• PubChem SID: 164335198
• PubChem CID: 267201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.251417
• LogD (pH = 7.4): 3.251417
• Log P: 3.251417
• Molar Refractivity: 51.0217 cm^3
• Polarizability: 20.341894 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%