1-cyclododecylethan-1-one

• ChemBase ID: 119097
• Molecular Formular: C14H26O
• Molecular Mass: 210.35564
• Monoisotopic Mass: 210.19836545
• SMILES: C(=O)(C1CCCCCCCCCCC1)C
• Canonical SMILES: CC(=O)C1CCCCCCCCCCC1
• InChI: InChI=1S/C14H26O/c1-13(15)14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3
• InChIKey: FTPUBZGARRXJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclododecylethan-1-one
• IUPAC Traditional name: 1-cyclododecylethanone
• Synonyms: 1-cyclododecylethanone

Database IDs

• PubChem SID: 162107516
• PubChem CID: 120099

CALCULATED PROPERTIES

• Acid pKa: 19.477036
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.887194
• LogD (pH = 7.4): 4.887194
• Log P: 4.887194
• Molar Refractivity: 65.003 cm^3
• Polarizability: 25.878538 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true