octadecan-9-one

• ChemBase ID: 111691
• Molecular Formular: C18H36O
• Molecular Mass: 268.47784
• Monoisotopic Mass: 268.27661577
• SMILES: CCCCCCCCCC(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCCC(=O)CCCCCCCC
• InChI: InChI=1S/C18H36O/c1-3-5-7-9-11-13-15-17-18(19)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
• InChIKey: RPUZRNKKZZATGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecan-9-one
• IUPAC Traditional name: octadecan-9-one
• Synonyms: 9-OCTADECANONE

Database IDs

• PubChem SID: 162106552
• PubChem CID: 519555

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.286744
• LogD (pH = 7.4): 7.286744
• Log P: 7.286744
• Molar Refractivity: 85.2616 cm^3
• Polarizability: 34.003025 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 73°C

DETAILS

MP Biomedicals - 05220413

MP Biomedicals Rare Chemical collection