1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene

C40H54 — CID 51035411

IUPAC1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene
SMILESCC1=C(/C=C/C(C)=C/C#C/C(C)=C/C#CCC(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/h17,21-22,25,27-28,32,36H,15-16,18,23-24,26,29-30H2,1-10H3/b27-25+,31-17+,33-21+,34-22+,38-28+
InChIKeyNHJORFUNKNQBMW-RJNKVUKASA-N
MW534.87 g/mol
LogP11.11
Rot. Bonds5

About 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene (PubChem CID 51035411) 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,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene
PubChem CID51035411
Molecular FormulaC40H54
Molecular Weight534.87 g/mol
Exact Mass534.42
IUPAC Name1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene
SMILESCC1=C(/C=C/C(C)=C/C#C/C(C)=C/C#CCC(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/h17,21-22,25,27-28,32,36H,15-16,18,23-24,26,29-30H2,1-10H3/b27-25+,31-17+,33-21+,34-22+,38-28+
InChIKeyNHJORFUNKNQBMW-RJNKVUKASA-N
XLogP11.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

Analyze 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene with MolForge

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Related Compounds

1,3,3-trimethyl-2-[(1E,3E,7E,11E,15Z,18Z)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,11,15-pentaen-5,9,13-triynyl]cyclohexene
CID 42627620
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
(2Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-4-ynal
CID 11065922
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
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
(6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene
CID 139592414
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
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 58372019
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
1,3,3-trimethyl-2-[(1E,3E,6E)-3-methylocta-1,3,6-trienyl]cyclohexene
CID 91512898

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene (CID 51035411) is 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene is CC1=C(/C=C/C(C)=C/C#C/C(C)=C/C#CCC(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,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene?
The InChIKey is NHJORFUNKNQBMW-RJNKVUKASA-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/h17,21-22,25,27-28,32,36H,15-16,18,23-24,26,29-30H2,1-10H3/b27-25+,31-17+,33-21+,34-22+,38-28+.
What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene?
1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene has a molecular weight of 534.87 g/mol, XLogP of 11.11, 5 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,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene is sourced from PubChem (CID 51035411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).