tridecan-3-one

• ChemBase ID: 107753
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: CCCCCCCCCCC(=O)CC
• Canonical SMILES: CCCCCCCCCCC(=O)CC
• InChI: InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h3-12H2,1-2H3
• InChIKey: ZDIXOWNDGFVYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecan-3-one
• IUPAC Traditional name: 3-tridecanone
• Synonyms: n-DECYL ETHYL KETONE

Database IDs

• CAS Number: 1534-26-5
• EC Number: 216-253-7
• PubChem SID: 162093573
• PubChem CID: 73751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.063901
• LogD (pH = 7.4): 5.063901
• Log P: 5.063901
• Molar Refractivity: 62.2566 cm^3
• Polarizability: 24.77089 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204911

MP Biomedicals Rare Chemical collection