1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene

C40H56 — CID 72716033

About 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene (PubChem CID 72716033) 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,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene
• PubChem CID: 72716033
• Molecular Formula: C40H56
• Molecular Weight: 536.89 g/mol
• Exact Mass: 536.44
• IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CC#CC(C)CC#CC(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
• 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/h13,17,19,21,25-28,32,34H,11,15-16,20,23-24,29-30H2,1-10H3/b19-13?,27-25+,28-26+,31-17+,33-21+
• InChIKey: DXUMREGRCCBREA-PFYKSVQESA-N
• XLogP: 11.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.89
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene?

The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene (CID 72716033) is 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene.

What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene?

The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CC#CC(C)CC#CC(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.

What is the InChIKey of 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene?

The InChIKey is DXUMREGRCCBREA-PFYKSVQESA-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/h13,17,19,21,25-28,32,34H,11,15-16,20,23-24,29-30H2,1-10H3/b19-13?,27-25+,28-26+,31-17+,33-21+.

What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene?

1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene has a molecular weight of 536.89 g/mol, XLogP of 11.66, 8 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,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,17-pentaen-10,14-diynyl]cyclohexene is sourced from PubChem (CID 72716033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).