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]cyclohexene

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]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexene (PubChem CID 72715992) has the molecular formula C40H54 and a molecular weight of 534.87 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]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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexene
PubChem CID	72715992
Molecular Formula	C40H54
Molecular Weight	534.87 g/mol
Exact Mass	534.42
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]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/C40H54/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/h17,21,25-28,32,34H,11,15-16,20,23-24,29-30H2,1-10H3/b27-25+,28-26+,31-17+,33-21+
InChIKey	UKSXFISROOBUQA-FNFMXSMWSA-N
XLogP	11.11
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.87
LogP ≤ 5	11.11
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'}

Related Compounds

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]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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexene (CID 72715992) 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]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-1,3,7,17-tetraen-5,10,14-triynyl]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-1,3,7,17-tetraen-5,10,14-triynyl]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-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexene?

The InChIKey is UKSXFISROOBUQA-FNFMXSMWSA-N. The full InChI is InChI=1S/C40H54/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/h17,21,25-28,32,34H,11,15-16,20,23-24,29-30H2,1-10H3/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]cyclohexene?

1,3,3-trimethyl-2-[(1E,3E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,17-tetraen-5,10,14-triynyl]cyclohexene has a molecular weight of 534.87 g/mol, XLogP of 11.11, 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]cyclohexene is sourced from PubChem (CID 72715992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).