[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

C14H21N3O6P2-4 — CID 176731604

IUPAC[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C/Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1
InChIInChI=1S/C14H25N3O6P2/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23)/p-4/b12-7+
InChIKeyQDXMBMMHDIWQDT-KPKJPENVSA-J
MW389.29 g/mol
LogP-0.33
Rot. Bonds9

About [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 176731604) has the molecular formula C14H21N3O6P2-4 and a molecular weight of 389.29 g/mol. Its IUPAC name is [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
PubChem CID176731604
Molecular FormulaC14H21N3O6P2-4
Molecular Weight389.29 g/mol
Exact Mass389.09
IUPAC Name[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C/Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1
InChIInChI=1S/C14H25N3O6P2/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23)/p-4/b12-7+
InChIKeyQDXMBMMHDIWQDT-KPKJPENVSA-J
XLogP-0.33
TPSA157.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 5-0.33
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;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane
CID 71521671
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
[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
CID 172637931
tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 164629185
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole
CID 132581468
2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol
CID 172638126
[1-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-methylpropan-2-yl]phosphane
CID 142463331
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid
CID 164613574
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(4-methoxyphenyl)triazole
CID 25258923
4-(2-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 25258924

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (CID 176731604) is [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is CC(C)=CCC/C(C)=C/Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.
What is the InChIKey of [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is QDXMBMMHDIWQDT-KPKJPENVSA-J. The full InChI is InChI=1S/C14H25N3O6P2/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23)/p-4/b12-7+.
What are the key properties of [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 389.29 g/mol, XLogP of -0.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 176731604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).