4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole

C23H43N3O6P2 — CID 132581468

IUPAC4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole
SMILESCCOP(=O)(OCC)C(Cc1cn(CC/C=C(\C)CCC=C(C)C)nn1)P(=O)(OCC)OCC
InChIInChI=1S/C23H43N3O6P2/c1-8-29-33(27,30-9-2)23(34(28,31-10-3)32-11-4)18-22-19-26(25-24-22)17-13-16-21(7)15-12-14-20(5)6/h14,16,19,23H,8-13,15,17-18H2,1-7H3/b21-16+
InChIKeyUHRFLMOCATUMOM-LTGZKZEYSA-N
MW519.56 g/mol
LogP6.76
Rot. Bonds18

About 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole

4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole (PubChem CID 132581468) has the molecular formula C23H43N3O6P2 and a molecular weight of 519.56 g/mol. Its IUPAC name is 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole.

Molecular Properties

Compound Name4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole
PubChem CID132581468
Molecular FormulaC23H43N3O6P2
Molecular Weight519.56 g/mol
Exact Mass519.26
IUPAC Name4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole
SMILESCCOP(=O)(OCC)C(Cc1cn(CC/C=C(\C)CCC=C(C)C)nn1)P(=O)(OCC)OCC
InChIInChI=1S/C23H43N3O6P2/c1-8-29-33(27,30-9-2)23(34(28,31-10-3)32-11-4)18-22-19-26(25-24-22)17-13-16-21(7)15-12-14-20(5)6/h14,16,19,23H,8-13,15,17-18H2,1-7H3/b21-16+
InChIKeyUHRFLMOCATUMOM-LTGZKZEYSA-N
XLogP6.76
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 132581466
[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid
CID 71521672
tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane
CID 71521671
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 176731604
(6E,10E)-14,14-bis(diethoxyphosphoryl)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 139611461
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole
CID 16753512
2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol
CID 172638126
[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
CID 172637931
[[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 142463322
tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 164629185
(6E)-9-diethoxyphosphoryl-2,6-dimethylnona-2,6-diene
CID 11335218
[1-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-methylpropan-2-yl]phosphane
CID 142463331

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole?
The IUPAC name of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole (CID 132581468) is 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole.
What is the SMILES notation for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole?
The canonical SMILES for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole is CCOP(=O)(OCC)C(Cc1cn(CC/C=C(\C)CCC=C(C)C)nn1)P(=O)(OCC)OCC.
What is the InChIKey of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole?
The InChIKey is UHRFLMOCATUMOM-LTGZKZEYSA-N. The full InChI is InChI=1S/C23H43N3O6P2/c1-8-29-33(27,30-9-2)23(34(28,31-10-3)32-11-4)18-22-19-26(25-24-22)17-13-16-21(7)15-12-14-20(5)6/h14,16,19,23H,8-13,15,17-18H2,1-7H3/b21-16+.
What are the key properties of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole?
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole has a molecular weight of 519.56 g/mol, XLogP of 6.76, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole is sourced from PubChem (CID 132581468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).