1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene

C26H44O3 — CID 134875407

IUPAC1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene
SMILESCCOC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C/C(C)=C/C(OCC)OCC
InChIInChI=1S/C26H44O3/c1-9-27-23(18-21(5)19-25(28-10-2)29-11-3)17-20(4)14-15-24-22(6)13-12-16-26(24,7)8/h14-15,17,19,23,25H,9-13,16,18H2,1-8H3/b15-14+,20-17+,21-19+
InChIKeyIIVMPMHBZUYMKA-WCVLBPRBSA-N
MW404.64 g/mol
LogP7.16
Rot. Bonds12

About 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene (PubChem CID 134875407) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene
PubChem CID134875407
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene
SMILESCCOC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C/C(C)=C/C(OCC)OCC
InChIInChI=1S/C26H44O3/c1-9-27-23(18-21(5)19-25(28-10-2)29-11-3)17-20(4)14-15-24-22(6)13-12-16-26(24,7)8/h14-15,17,19,23,25H,9-13,16,18H2,1-8H3/b15-14+,20-17+,21-19+
InChIKeyIIVMPMHBZUYMKA-WCVLBPRBSA-N
XLogP7.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(1E,3E)-5,5-diethoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 92004727
4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol
CID 11023059
2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene
CID 134937922
1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene
CID 134990357
2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene
CID 134990541
1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene
CID 134990976
2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene
CID 134991026
2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane
CID 15315307
2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 101081670
(2S)-2-but-3-enyl-6-methoxy-2,3-dimethyl-5-methylidenepyran
CID 101987094
2-[(E)-3,3-diethoxyprop-1-enyl]-1,3,3-trimethylcyclohexene
CID 10106264
2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-5,5-dimethyl-1,3-dioxane
CID 11810786

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene (CID 134875407) is 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene is CCOC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C/C(C)=C/C(OCC)OCC.
What is the InChIKey of 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene?
The InChIKey is IIVMPMHBZUYMKA-WCVLBPRBSA-N. The full InChI is InChI=1S/C26H44O3/c1-9-27-23(18-21(5)19-25(28-10-2)29-11-3)17-20(4)14-15-24-22(6)13-12-16-26(24,7)8/h14-15,17,19,23,25H,9-13,16,18H2,1-8H3/b15-14+,20-17+,21-19+.
What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene?
1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene has a molecular weight of 404.64 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene is sourced from PubChem (CID 134875407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).