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

C40H52 — CID 42627620

IUPAC1,3,3-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
SMILESCC1=C(/C=C/C(C)=C/C#C/C(C)=C/C#C/C=C(\C)C#C/C=C(/C)C/C=C2/C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=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/h17-18,21-22,25,27-28,36H,15-16,23-24,26,29-30H2,1-10H3/b27-25+,31-17+,32-18+,33-21+,34-22-,38-28-
InChIKeyOWZWJWSOKOITRK-ARQRDYGJSA-N
MW532.86 g/mol
LogP11.03
Rot. Bonds4

About 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

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 (PubChem CID 42627620) 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,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.

Molecular Properties

Compound Name1,3,3-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
PubChem CID42627620
Molecular FormulaC40H52
Molecular Weight532.86 g/mol
Exact Mass532.41
IUPAC Name1,3,3-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
SMILESCC1=C(/C=C/C(C)=C/C#C/C(C)=C/C#C/C=C(\C)C#C/C=C(/C)C/C=C2/C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=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/h17-18,21-22,25,27-28,36H,15-16,23-24,26,29-30H2,1-10H3/b27-25+,31-17+,32-18+,33-21+,34-22-,38-28-
InChIKeyOWZWJWSOKOITRK-ARQRDYGJSA-N
XLogP11.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 511.03
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,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 with MolForge

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Related Compounds

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
(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]cyclohexene
CID 72715992
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
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-[(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
(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile
CID 10709150
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
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
2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 10331613
1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohexene
CID 10944614

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(/C=C/C(C)=C/C#C/C(C)=C/C#C/C=C(\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,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?
The InChIKey is OWZWJWSOKOITRK-ARQRDYGJSA-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/h17-18,21-22,25,27-28,36H,15-16,23-24,26,29-30H2,1-10H3/b27-25+,31-17+,32-18+,33-21+,34-22-,38-28-.
What are the key properties of 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?
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 has a molecular weight of 532.86 g/mol, XLogP of 11.03, 4 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,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 is sourced from PubChem (CID 42627620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).