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

C15H23N3O6P2-4 — CID 172637931

IUPAC[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C\Cn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1
InChIInChI=1S/C15H27N3O6P2/c1-12(2)6-5-7-13(3)8-9-18-11-14(16-17-18)10-15(4,25(19,20)21)26(22,23)24/h6,8,11H,5,7,9-10H2,1-4H3,(H2,19,20,21)(H2,22,23,24)/p-4/b13-8-
InChIKeyGYDWCQXCCIWZQO-JYRVWZFOSA-J
MW403.31 g/mol
LogP0.06
Rot. Bonds9

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

[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane (PubChem CID 172637931) has the molecular formula C15H23N3O6P2-4 and a molecular weight of 403.31 g/mol. Its IUPAC name is [1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
PubChem CID172637931
Molecular FormulaC15H23N3O6P2-4
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C\Cn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1
InChIInChI=1S/C15H27N3O6P2/c1-12(2)6-5-7-13(3)8-9-18-11-14(16-17-18)10-15(4,25(19,20)21)26(22,23)24/h6,8,11H,5,7,9-10H2,1-4H3,(H2,19,20,21)(H2,22,23,24)/p-4/b13-8-
InChIKeyGYDWCQXCCIWZQO-JYRVWZFOSA-J
XLogP0.06
TPSA157.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 50.06
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-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 164629185
[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-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 176731604
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
[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid
CID 71521672
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
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(4-methoxyphenyl)triazole
CID 25258923
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonoethenyl]phosphonic acid
CID 164613574
4-(2-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 25258924
[[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
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 [1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of [1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane (CID 172637931) is [1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for [1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for [1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane is CC(C)=CCC/C(C)=C\Cn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.
What is the InChIKey of [1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane?
The InChIKey is GYDWCQXCCIWZQO-JYRVWZFOSA-J. The full InChI is InChI=1S/C15H27N3O6P2/c1-12(2)6-5-7-13(3)8-9-18-11-14(16-17-18)10-15(4,25(19,20)21)26(22,23)24/h6,8,11H,5,7,9-10H2,1-4H3,(H2,19,20,21)(H2,22,23,24)/p-4/b13-8-.
What are the key properties of [1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane?
[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane has a molecular weight of 403.31 g/mol, XLogP of 0.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 172637931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).