1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene

C40H52 — CID 139593645

About 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene

1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene (PubChem CID 139593645) has the molecular formula C40H52 and a molecular weight of 532.86 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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene.

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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene
• PubChem CID: 139593645
• Molecular Formula: C40H52
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.41
• IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene
• 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)C=CC1
• InChI: InChI=1S/C40H52/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/h15,17,21,25-29,32,34H,11,16,20,23-24,30H2,1-10H3/b27-25+,28-26+,31-17+,33-21+
• InChIKey: XEAOCWFXUVUGNQ-FNFMXSMWSA-N
• XLogP: 10.88
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.86
LogP ≤ 5	10.88
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'}, {'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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene?

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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene (CID 139593645) is 1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene.

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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene?

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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene 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)C=CC1.

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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene?

The InChIKey is XEAOCWFXUVUGNQ-FNFMXSMWSA-N. The full InChI is InChI=1S/C40H52/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/h15,17,21,25-29,32,34H,11,16,20,23-24,30H2,1-10H3/b27-25+,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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene?

1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene has a molecular weight of 532.86 g/mol, XLogP of 10.88, 6 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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexa-1,4-diene is sourced from PubChem (CID 139593645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).