henicosan-11-one

• ChemBase ID: 110467
• Molecular Formular: C21H42O
• Molecular Mass: 310.55758
• Monoisotopic Mass: 310.32356596
• SMILES: CCCCCCCCCCC(=O)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCC(=O)CCCCCCCCCC
• InChI: InChI=1S/C21H42O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
• InChIKey: DOACSXJVHDTDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: henicosan-11-one
• IUPAC Traditional name: henicosan-11-one
• Synonyms: DI-n-DECYL KETONE

Database IDs

• CAS Number: 19781-72-7
• PubChem SID: 162095828
• PubChem CID: 29776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.62045
• LogD (pH = 7.4): 8.62045
• Log P: 8.62045
• Molar Refractivity: 99.0646 cm^3
• Polarizability: 39.542976 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215139

MP Biomedicals Rare Chemical collection