1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene

C41H52O — CID 162933515

About 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene

1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene (PubChem CID 162933515) has the molecular formula C41H52O and a molecular weight of 560.87 g/mol. Its IUPAC name is 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene.

Molecular Properties

• Compound Name: 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene
• PubChem CID: 162933515
• Molecular Formula: C41H52O
• Molecular Weight: 560.87 g/mol
• Exact Mass: 560.40
• IUPAC Name: 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene
• SMILES: CO[C@@H]1CC(C)=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)C1
• InChI: InChI=1S/C41H52O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-22,24-26,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,30-16+,31-17+,32-20+,33-21+/t39-/m1/s1
• InChIKey: JXAMSIPPOCFEQO-JUSPVNCDSA-N
• XLogP: 11.23
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.87
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene?

The IUPAC name of 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene (CID 162933515) is 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene.

What is the SMILES notation for 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene?

The canonical SMILES for 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene is CO[C@@H]1CC(C)=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)C1.

What is the InChIKey of 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene?

The InChIKey is JXAMSIPPOCFEQO-JUSPVNCDSA-N. The full InChI is InChI=1S/C41H52O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-22,24-26,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,30-16+,31-17+,32-20+,33-21+/t39-/m1/s1.

What are the key properties of 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene?

1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene has a molecular weight of 560.87 g/mol, XLogP of 11.23, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene is sourced from PubChem (CID 162933515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).