oct-7-en-4-one

• ChemBase ID: 267988
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O=C(CCC=C)CCC
• Canonical SMILES: CCCC(=O)CCC=C
• InChI: InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h3H,1,4-7H2,2H3
• InChIKey: NPPZHBOHFSDBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-7-en-4-one
• IUPAC Traditional name: oct-7-en-4-one
• Synonyms: oct-7-en-4-one

Database IDs

• MDL Number: MFCD11655177
• PubChem SID: 164323898
• PubChem CID: 11412381

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5370696
• LogD (pH = 7.4): 2.5370696
• Log P: 2.5370696
• Molar Refractivity: 39.2957 cm^3
• Polarizability: 15.305483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%