1-cyclopropylpent-4-en-1-one

• ChemBase ID: 241866
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: C1(CC1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)C1CC1
• InChI: InChI=1S/C8H12O/c1-2-3-4-8(9)7-5-6-7/h2,7H,1,3-6H2
• InChIKey: OIDXUJYURMOPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylpent-4-en-1-one
• IUPAC Traditional name: 1-cyclopropylpent-4-en-1-one
• Synonyms: 1-cyclopropylpent-4-en-1-one

Database IDs

• MDL Number: MFCD18336725
• PubChem SID: 164297776
• PubChem CID: 12615539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1717613
• LogD (pH = 7.4): 2.1717613
• Log P: 2.1717613
• Molar Refractivity: 37.467 cm^3
• Polarizability: 14.569685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.479

Product Information

• Purity: 95%