[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid

C14H23N3O6P2 — CID 164613574

IUPAC[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/Cn1cc(C=C(P(=O)(O)O)P(=O)(O)O)nn1
InChIInChI=1S/C14H23N3O6P2/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/h5,7,9-10H,4,6,8H2,1-3H3,(H2,18,19,20)(H2,21,22,23)/b12-7+
InChIKeyGQYCFKONCDOBKA-KPKJPENVSA-N
MW391.30 g/mol
LogP2.62
Rot. Bonds8

About [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid

[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid (PubChem CID 164613574) has the molecular formula C14H23N3O6P2 and a molecular weight of 391.30 g/mol. Its IUPAC name is [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid.

Molecular Properties

Compound Name[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid
PubChem CID164613574
Molecular FormulaC14H23N3O6P2
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/Cn1cc(C=C(P(=O)(O)O)P(=O)(O)O)nn1
InChIInChI=1S/C14H23N3O6P2/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/h5,7,9-10H,4,6,8H2,1-3H3,(H2,18,19,20)(H2,21,22,23)/b12-7+
InChIKeyGQYCFKONCDOBKA-KPKJPENVSA-N
XLogP2.62
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid
CID 71521672
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 176731604
[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
CID 172637931
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-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 164629185
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(4-methoxyphenyl)triazole
CID 25258923
[1-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-methylpropan-2-yl]phosphane
CID 142463331
4-(2-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 25258924
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol
CID 172638126
tetrasodium;[2-[1-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 132581466
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid?
The IUPAC name of [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid (CID 164613574) is [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid.
What is the SMILES notation for [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid?
The canonical SMILES for [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid is CC(C)=CCC/C(C)=C/Cn1cc(C=C(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-phosphonoethenyl]phosphonic acid?
The InChIKey is GQYCFKONCDOBKA-KPKJPENVSA-N. The full InChI is InChI=1S/C14H23N3O6P2/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/h5,7,9-10H,4,6,8H2,1-3H3,(H2,18,19,20)(H2,21,22,23)/b12-7+.
What are the key properties of [2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid?
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid has a molecular weight of 391.30 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 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-phosphonoethenyl]phosphonic acid is sourced from PubChem (CID 164613574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).