1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

• ChemBase ID: 125710
• Molecular Formular: C40H56
• Molecular Mass: 536.87264
• Monoisotopic Mass: 536.43820179
• SMILES: CC1=CCCC(C)(C)C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C
• InChI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3
• InChIKey: ANVAOWXLWRTKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
• IUPAC Traditional name: 1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
• Synonyms: Alpha-Carotene

Database IDs

• CAS Number: 7488-99-5
• PubChem SID: 162220060
• PubChem CID: 4369188; 6419725
• CHEBI ID: 28425
• Chemspider ID: 3571861
• Unique Ingredient Identifier: 45XWE1Z69V
• Wikipedia Title: Alpha-Carotene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.167739
• LogD (pH = 7.4): 11.167739
• Log P: 11.167739
• Molar Refractivity: 191.8784 cm^3
• Polarizability: 70.62342 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false