ethyl 2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

• ChemBase ID: 127469
• Molecular Formular: C32H44O2
• Molecular Mass: 460.69056
• Monoisotopic Mass: 460.33413065
• SMILES: CCOC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C)/C)/C
• Canonical SMILES: CCOC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C
• InChI: InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3
• InChIKey: GIRXTOSJOKKBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
• IUPAC Traditional name: ethyl 2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
• Synonyms: ?Ethyl ester of beta-apo-8'-carotenic acid; ?Ethyl 8'-apo-beta,psi-carotenoate; ?E160f; Food orange 7

Database IDs

• CAS Number: 1109-11-1
• PubChem SID: 162221788
• PubChem CID: 6391647
• Wikipedia Title: Food_orange_7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.498178
• LogD (pH = 7.4): 8.498178
• Log P: 8.498178
• Molar Refractivity: 157.222 cm^3
• Polarizability: 57.66978 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false