1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene

C40H54 — CID 72715993

IUPAC1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene
SMILESCC1=C(/C=C/C(C)=C/C#C/C(C)=C/CC#CC(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=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/h14,17,20-22,25-28,32H,11,15-16,23-24,29-30H2,1-10H3/b20-14+,27-25+,28-26+,31-17+,33-21+,34-22+
InChIKeyVTZXSAXMZDGDPA-HXSKZRGXSA-N
MW534.87 g/mol
LogP11.58
Rot. Bonds7

About 1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene (PubChem CID 72715993) 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,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene
PubChem CID72715993
Molecular FormulaC40H54
Molecular Weight534.87 g/mol
Exact Mass534.42
IUPAC Name1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene
SMILESCC1=C(/C=C/C(C)=C/C#C/C(C)=C/CC#CC(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=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/h14,17,20-22,25-28,32H,11,15-16,23-24,29-30H2,1-10H3/b20-14+,27-25+,28-26+,31-17+,33-21+,34-22+
InChIKeyVTZXSAXMZDGDPA-HXSKZRGXSA-N
XLogP11.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene with MolForge

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Related Compounds

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
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
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
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 58372019
(2Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-ynal
CID 11065922
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoyl chloride
CID 89234126
(4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-triene-1,3-diol
CID 11150459
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;ethane
CID 142018580

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene (CID 72715993) is 1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene is CC1=C(/C=C/C(C)=C/C#C/C(C)=C/CC#CC(C)/C=C/C=C(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,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene?
The InChIKey is VTZXSAXMZDGDPA-HXSKZRGXSA-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/h14,17,20-22,25-28,32H,11,15-16,23-24,29-30H2,1-10H3/b20-14+,27-25+,28-26+,31-17+,33-21+,34-22+.
What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene?
1,3,3-trimethyl-2-[(1E,3E,5E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene has a molecular weight of 534.87 g/mol, XLogP of 11.58, 7 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,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,11,15,17-hexaen-8,13-diynyl]cyclohexene is sourced from PubChem (CID 72715993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).