7,11,15-trimethyl-3-methylidenehexadec-1-ene

• ChemBase ID: 175074
• Molecular Formular: C20H38
• Molecular Mass: 278.51572
• Monoisotopic Mass: 278.29735122
• SMILES: C(CCCC(CCCC(CCCC(=C)C=C)C)C)(C)C
• Canonical SMILES: C=CC(=C)CCCC(CCCC(CCCC(C)C)C)C
• InChI: InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3
• InChIKey: NIDGCIPAMWNKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,11,15-trimethyl-3-methylidenehexadec-1-ene
• IUPAC Traditional name: 7,11,15-trimethyl-3-methylidenehexadec-1-ene
• Synonyms: 7,11,15-Trimethyl-3-methylene-1-hexadecene; 2-(4,8,12-Trimethyltridecyl)-1,3-butadiene; 2-(4,8,12-Trimethyltridecyl)buta-1,3-diene; 3-Methylene-7,11,15-trimethylhexadec-1-ene; Neophytadiene

Database IDs

• CAS Number: 504-96-1
• PubChem SID: 164230984
• PubChem CID: 10446

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.073267
• LogD (pH = 7.4): 8.073267
• Log P: 8.073267
• Molar Refractivity: 93.4342 cm^3
• Polarizability: 37.2296 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Hexanes
• Apperance: Colorless Liquid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N390000

Enzyme inhibitor.This product contains up 15% hexanes and up to 5% of the analogous dimer by NMR.

REFERENCES

• Rowell, C.A., et al.: J. Biol. Chem., 272, 14093 (1997)
• Sebti, S.M., et al.: Pharmacol. Ther., 74, 103 (1997)
• Sun, J., et al.: Cancer Res., 59, 1919 (1997)