(E)-N-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}hydroxylamine

• ChemBase ID: 181502
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: C1(=C(CCC1C(=C)C)C)CC/C(=N/O)/C
• Canonical SMILES: O/N=C(/CCC1=C(C)CCC1C(=C)C)\C
• InChI: InChI=1S/C13H21NO/c1-9(2)12-7-5-10(3)13(12)8-6-11(4)14-15/h12,15H,1,5-8H2,2-4H3/b14-11+
• InChIKey: VFPXOSMLLKRTKH-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}hydroxylamine

Database IDs

• PubChem SID: 164237412
• PubChem CID: 5721365

CALCULATED PROPERTIES

• Acid pKa: 11.434793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.924562
• LogD (pH = 7.4): 2.9265368
• Log P: 2.9266062
• Molar Refractivity: 64.4015 cm^3
• Polarizability: 24.89765 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds