5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

Systemtic Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene Openeye Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene CAS Name: 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name: 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene Traditional Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-valeric acid; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene Formula: C55H78O3 MolecularWeight: 787.20602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C.CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O

Isomeric SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C.CC1=CC(=C(C=C1)C)OCCCC(C(=O)O)(C)C

InChI

InChI=1S/C40H56.C15H22O3/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;1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3;6-7,10H,5,8-9H2,1-4H3,(H,16,17)/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+;