heptadecan-6-one

• ChemBase ID: 110576
• Molecular Formular: C17H34O
• Molecular Mass: 254.45126
• Monoisotopic Mass: 254.26096571
• SMILES: CCCCCCCCCCCC(=O)CCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)CCCCC
• InChI: InChI=1S/C17H34O/c1-3-5-7-8-9-10-11-12-14-16-17(18)15-13-6-4-2/h3-16H2,1-2H3
• InChIKey: LRVKCBZAFZUCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecan-6-one
• IUPAC Traditional name: heptadecan-6-one
• Synonyms: 6-HEPTADECANONE

Database IDs

• CAS Number: 22026-13-7
• PubChem SID: 162088952
• PubChem CID: 89157

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.8421755
• LogD (pH = 7.4): 6.8421755
• Log P: 6.8421755
• Molar Refractivity: 80.6606 cm^3
• Polarizability: 32.15646 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215590

MP Biomedicals Rare Chemical collection