4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione

C78H92O6 — CID 161278346

About 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione (PubChem CID 161278346) has the molecular formula C78H92O6 and a molecular weight of 1125.59 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione
• PubChem CID: 161278346
• Molecular Formula: C78H92O6
• Molecular Weight: 1125.59 g/mol
• Exact Mass: 1124.69
• IUPAC Name: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione
• SMILES: CC(/C=C/C=C(C)/C=C/c1c(C)cc(O)c(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(O)c(C)c1C.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(=O)C2(C)C)C(C)(C)C(=O)C1=O
• InChI: InChI=1S/C40H48O2.C38H44O4/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8;1-25(17-13-19-27(3)21-23-31-29(5)33(39)35(41)37(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(40)36(42)38(32,9)10/h11-26,41-42H,1-10H3;11-24H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+;12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+
• InChIKey: VESXOWLRMKWWLF-BRQUVEPWSA-N
• XLogP: 19.67
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.59
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione?

The IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione (CID 161278346) is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione.

What is the SMILES notation for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione?

The canonical SMILES for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione is CC(/C=C/C=C(C)/C=C/c1c(C)cc(O)c(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(O)c(C)c1C.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(=O)C2(C)C)C(C)(C)C(=O)C1=O.

What is the InChIKey of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione?

The InChIKey is VESXOWLRMKWWLF-BRQUVEPWSA-N. The full InChI is InChI=1S/C40H48O2.C38H44O4/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8;1-25(17-13-19-27(3)21-23-31-29(5)33(39)35(41)37(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(40)36(42)38(32,9)10/h11-26,41-42H,1-10H3;11-24H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+;12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+.

What are the key properties of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione?

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione has a molecular weight of 1125.59 g/mol, XLogP of 19.67, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol;3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-dione is sourced from PubChem (CID 161278346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).