icosan-3-one

• ChemBase ID: 108178
• Molecular Formular: C20H40O
• Molecular Mass: 296.531
• Monoisotopic Mass: 296.3079159
• SMILES: CCCCCCCCCCCCCCCCCC(=O)CC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)CC
• InChI: InChI=1S/C20H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)4-2/h3-19H2,1-2H3
• InChIKey: BWVLRRQCABCGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosan-3-one
• IUPAC Traditional name: icosan-3-one
• Synonyms: 3-EICOSANONE

Database IDs

• CAS Number: 2955-56-8
• PubChem SID: 162094360
• PubChem CID: 18067

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.175881
• LogD (pH = 7.4): 8.175881
• Log P: 8.175881
• Molar Refractivity: 94.4636 cm^3
• Polarizability: 37.69629 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206346

MP Biomedicals Rare Chemical collection