[(E)-(2,2,5,9-tetramethyldeca-3,4,8-trien-1-ylidene)amino]urea

• ChemBase ID: 181618
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: C(=CC(/C=N/NC(=O)N)(C)C)=C(CCC=C(C)C)C
• Canonical SMILES: NC(=O)N/N=C/C(C=C=C(CCC=C(C)C)C)(C)C
• InChI: InChI=1S/C15H25N3O/c1-12(2)7-6-8-13(3)9-10-15(4,5)11-17-18-14(16)19/h7,10-11H,6,8H2,1-5H3,(H3,16,18,19)/b17-11+
• InChIKey: AVWYELAWIMYOIQ-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-(2,2,5,9-tetramethyldeca-3,4,8-trien-1-ylidene)amino]urea
• IUPAC Traditional name: (E)-(2,2,5,9-tetramethyldeca-3,4,8-trien-1-ylidene)aminourea

Database IDs

• PubChem SID: 164237528
• PubChem CID: 6874838

CALCULATED PROPERTIES

• Acid pKa: 11.939508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.174346
• LogD (pH = 7.4): 3.1744418
• Log P: 3.1744542
• Molar Refractivity: 81.7053 cm^3
• Polarizability: 30.398682 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds