5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid

C24H31N3O3 — CID 158319483

IUPAC5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid
SMILESCCC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2n[nH]nc2C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C24H31N3O3/c1-6-21(28)18-11-8-14-24(4,5)19(18)13-12-16(2)9-7-10-17(3)15-20-22(23(29)30)26-27-25-20/h7,9-10,12-13,15H,6,8,11,14H2,1-5H3,(H,29,30)(H,25,26,27)/b10-7+,13-12+,16-9+,17-15+
InChIKeyRGRGNVAVIHILPT-DXYSAURFSA-N
MW409.53 g/mol
LogP5.45
Rot. Bonds8

About 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid

5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid (PubChem CID 158319483) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid
PubChem CID158319483
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid
SMILESCCC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2n[nH]nc2C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C24H31N3O3/c1-6-21(28)18-11-8-14-24(4,5)19(18)13-12-16(2)9-7-10-17(3)15-20-22(23(29)30)26-27-25-20/h7,9-10,12-13,15H,6,8,11,14H2,1-5H3,(H,29,30)(H,25,26,27)/b10-7+,13-12+,16-9+,17-15+
InChIKeyRGRGNVAVIHILPT-DXYSAURFSA-N
XLogP5.45
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide
CID 134310640
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propanoic acid
CID 173198685
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide
CID 134310638
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
9-(2-butyl-6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 74394436
5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2H-tetrazole
CID 6439750
(2E,4E,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide
CID 134310636
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid (CID 158319483) is 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid is CCC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2n[nH]nc2C(=O)O)C(C)(C)CCC1.
What is the InChIKey of 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid?
The InChIKey is RGRGNVAVIHILPT-DXYSAURFSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-6-21(28)18-11-8-14-24(4,5)19(18)13-12-16(2)9-7-10-17(3)15-20-22(23(29)30)26-27-25-20/h7,9-10,12-13,15H,6,8,11,14H2,1-5H3,(H,29,30)(H,25,26,27)/b10-7+,13-12+,16-9+,17-15+.
What are the key properties of 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid?
5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 158319483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).