(3E)-4-({[(1R,3S)-2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methyl}amino)pent-3-en-2-one

• ChemBase ID: 190031
• Molecular Formular: C15H27NO
• Molecular Mass: 237.38098
• Monoisotopic Mass: 237.20926449
• SMILES: C1([C@H]([C@H]1CN/C(=C/C(=O)C)/C)CC(C)C)(C)C
• Canonical SMILES: CC(C[C@H]1[C@H](C1(C)C)CN/C(=C/C(=O)C)/C)C
• InChI: InChI=1S/C15H27NO/c1-10(2)7-13-14(15(13,5)6)9-16-11(3)8-12(4)17/h8,10,13-14,16H,7,9H2,1-6H3/b11-8+/t13-,14+/m0/s1
• InChIKey: YVIJRNHZYQJESG-PMGKTQQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-({[(1R,3S)-2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methyl}amino)pent-3-en-2-one
• IUPAC Traditional name: (3E)-4-({[(1R,3S)-2,2-dimethyl-3-(2-methylpropyl)cyclopropyl]methyl}amino)pent-3-en-2-one

Database IDs

• PubChem SID: 164245941
• PubChem CID: 16397418

CALCULATED PROPERTIES

• Acid pKa: 19.33512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5917206
• LogD (pH = 7.4): 2.9631605
• Log P: 2.9707181
• Molar Refractivity: 74.3363 cm^3
• Polarizability: 28.6087 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds