1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene

C40H56 — CID 138403176

About 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene

1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene (PubChem CID 138403176) has the molecular formula C40H56 and a molecular weight of 536.89 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene
• PubChem CID: 138403176
• Molecular Formula: C40H56
• Molecular Weight: 536.89 g/mol
• Exact Mass: 536.44
• IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene
• SMILES: CC1=C(/C=C/C(C)=C/CC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)C=CC1
• 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/h11-13,16-19,21-22,25-28,30H,14-15,20,23-24,29H2,1-10H3/b12-11+,19-13+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
• InChIKey: CDPJQKGAYBWBGV-GXWZBWOPSA-N
• XLogP: 12.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.89
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene?

The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene (CID 138403176) is 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene.

What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene?

The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene is CC1=C(/C=C/C(C)=C/CC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)C=CC1.

What is the InChIKey of 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene?

The InChIKey is CDPJQKGAYBWBGV-GXWZBWOPSA-N. The full InChI is 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/h11-13,16-19,21-22,25-28,30H,14-15,20,23-24,29H2,1-10H3/b12-11+,19-13+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+.

What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene?

1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene has a molecular weight of 536.89 g/mol, XLogP of 12.61, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[(1E,3E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,9,11,13,15,17-octaenyl]cyclohexa-1,4-diene is sourced from PubChem (CID 138403176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).