1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

C41H60 — CID 149189304

About 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene (PubChem CID 149189304) has the molecular formula C41H60 and a molecular weight of 552.93 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
• PubChem CID: 149189304
• Molecular Formula: C41H60
• Molecular Weight: 552.93 g/mol
• Exact Mass: 552.47
• IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2C(C)(C)CCCC2(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C41H60/c1-32(20-14-22-34(3)25-27-37-36(5)24-16-29-39(37,6)7)18-12-13-19-33(2)21-15-23-35(4)26-28-38-40(8,9)30-17-31-41(38,10)11/h12-15,18-23,25-28,38H,16-17,24,29-31H2,1-11H3/b13-12+,20-14+,21-15+,27-25+,28-26+,32-18+,33-19+,34-22+,35-23+
• InChIKey: XCMVPJVLFBZWTC-ZGTFXLLPSA-N
• XLogP: 12.93
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.93
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene (CID 149189304) is 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene.

What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2C(C)(C)CCCC2(C)C)C(C)(C)CCC1.

What is the InChIKey of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

The InChIKey is XCMVPJVLFBZWTC-ZGTFXLLPSA-N. The full InChI is InChI=1S/C41H60/c1-32(20-14-22-34(3)25-27-37-36(5)24-16-29-39(37,6)7)18-12-13-19-33(2)21-15-23-35(4)26-28-38-40(8,9)30-17-31-41(38,10)11/h12-15,18-23,25-28,38H,16-17,24,29-31H2,1-11H3/b13-12+,20-14+,21-15+,27-25+,28-26+,32-18+,33-19+,34-22+,35-23+.

What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene has a molecular weight of 552.93 g/mol, XLogP of 12.93, 10 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,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,2,6,6-tetramethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene is sourced from PubChem (CID 149189304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).