1-cyclododecylpropan-2-one

• ChemBase ID: 119068
• Molecular Formular: C15H28O
• Molecular Mass: 224.38222
• Monoisotopic Mass: 224.21401552
• SMILES: O=C(CC1CCCCCCCCCCC1)C
• Canonical SMILES: CC(=O)CC1CCCCCCCCCCC1
• InChI: InChI=1S/C15H28O/c1-14(16)13-15-11-9-7-5-3-2-4-6-8-10-12-15/h15H,2-13H2,1H3
• InChIKey: ZCZOHUITGLSWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclododecylpropan-2-one
• IUPAC Traditional name: 1-cyclododecylpropan-2-one
• Synonyms: 1-cyclododecylpropan-2-one

Database IDs

• PubChem SID: 162107439
• PubChem CID: 540017

CALCULATED PROPERTIES

• Acid pKa: 19.606684
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0757957
• LogD (pH = 7.4): 5.0757957
• Log P: 5.0757957
• Molar Refractivity: 69.5781 cm^3
• Polarizability: 27.724466 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds