1-cyclopropylprop-2-en-1-one

• ChemBase ID: 265999
• Molecular Formular: C6H8O
• Molecular Mass: 96.12712
• Monoisotopic Mass: 96.05751488
• SMILES: C1(CC1)C(=O)C=C
• Canonical SMILES: C=CC(=O)C1CC1
• InChI: InChI=1S/C6H8O/c1-2-6(7)5-3-4-5/h2,5H,1,3-4H2
• InChIKey: TWFKEGONKTUVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylprop-2-en-1-one
• IUPAC Traditional name: 1-cyclopropylprop-2-en-1-one
• Synonyms: 1-cyclopropylprop-2-en-1-one

Database IDs

• MDL Number: MFCD18975090
• PubChem SID: 164321909
• PubChem CID: 534954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.642369
• LogD (pH = 7.4): 1.642369
• Log P: 1.642369
• Molar Refractivity: 28.2417 cm^3
• Polarizability: 10.882095 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%