tridecan-5-one

• ChemBase ID: 108296
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: CCCCCCCCC(=O)CCCC
• Canonical SMILES: CCCCCCCCC(=O)CCCC
• InChI: InChI=1S/C13H26O/c1-3-5-7-8-9-10-12-13(14)11-6-4-2/h3-12H2,1-2H3
• InChIKey: VCTJSLKBPLOIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecan-5-one
• IUPAC Traditional name: tridecan-5-one
• Synonyms: n-BUTYL-n-OCTYL KETONE

Database IDs

• CAS Number: 57702-05-3
• PubChem SID: 162089290
• PubChem CID: 42549

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 - 05206848

MP Biomedicals Rare Chemical collection