2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol

C15H23N3O7P2-4 — CID 172638126

IUPAC2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol
SMILESCC(C)=CCC/C(C)=C\CCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1
InChIInChI=1S/C15H27N3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14-10-18(17-16-14)11-15(19,26(20,21)22)27(23,24)25/h6,8,10,19H,4-5,7,9,11H2,1-3H3,(H2,20,21,22)(H2,23,24,25)/p-4/b13-8-
InChIKeyVFUHOXBQGVLVPL-JYRVWZFOSA-J
MW419.31 g/mol
LogP-0.62
Rot. Bonds10

About 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol

2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol (PubChem CID 172638126) has the molecular formula C15H23N3O7P2-4 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol.

Molecular Properties

Compound Name2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol
PubChem CID172638126
Molecular FormulaC15H23N3O7P2-4
Molecular Weight419.31 g/mol
Exact Mass419.10
IUPAC Name2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol
SMILESCC(C)=CCC/C(C)=C\CCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1
InChIInChI=1S/C15H27N3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14-10-18(17-16-14)11-15(19,26(20,21)22)27(23,24)25/h6,8,10,19H,4-5,7,9,11H2,1-3H3,(H2,20,21,22)(H2,23,24,25)/p-4/b13-8-
InChIKeyVFUHOXBQGVLVPL-JYRVWZFOSA-J
XLogP-0.62
TPSA177.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol with MolForge

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Launch Full Analysis

Related Compounds

[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
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 176731604
tetrasodium;[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-fluoro-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 164629185
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
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]triazole
CID 132581468
[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
4-(2-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 25258924
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol?
The IUPAC name of 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol (CID 172638126) is 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol.
What is the SMILES notation for 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol?
The canonical SMILES for 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol is CC(C)=CCC/C(C)=C\CCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.
What is the InChIKey of 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol?
The InChIKey is VFUHOXBQGVLVPL-JYRVWZFOSA-J. The full InChI is InChI=1S/C15H27N3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14-10-18(17-16-14)11-15(19,26(20,21)22)27(23,24)25/h6,8,10,19H,4-5,7,9,11H2,1-3H3,(H2,20,21,22)(H2,23,24,25)/p-4/b13-8-.
What are the key properties of 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol?
2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol has a molecular weight of 419.31 g/mol, XLogP of -0.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]-1,1-diphosphonatoethanol is sourced from PubChem (CID 172638126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).