4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-one

• ChemBase ID: 181582
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: C1(=C(CCC1C(=C)C)C)CCC(=O)C
• Canonical SMILES: CC(=O)CCC1=C(C)CCC1C(=C)C
• InChI: InChI=1S/C13H20O/c1-9(2)12-7-5-10(3)13(12)8-6-11(4)14/h12H,1,5-8H2,2-4H3
• InChIKey: DMGPXLFAXQJGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-one
• IUPAC Traditional name: pentione

Database IDs

• PubChem SID: 164237492
• PubChem CID: 3775692

CALCULATED PROPERTIES

• Acid pKa: 19.595175
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9171264
• LogD (pH = 7.4): 2.9171264
• Log P: 2.9171264
• Molar Refractivity: 60.5798 cm^3
• Polarizability: 23.56227 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds