[1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid

C7H16O11P2 — CID 57249167

IUPAC[1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid
SMILESCOCCOCCOC(=O)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H16O11P2/c1-16-2-3-17-4-5-18-6(8)7(9,19(10,11)12)20(13,14)15/h9H,2-5H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyBPEXZLLFLHNTRT-UHFFFAOYSA-N
MW338.14 g/mol
LogP-1.81
Rot. Bonds9

About [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid (PubChem CID 57249167) has the molecular formula C7H16O11P2 and a molecular weight of 338.14 g/mol. Its IUPAC name is [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid
PubChem CID57249167
Molecular FormulaC7H16O11P2
Molecular Weight338.14 g/mol
Exact Mass338.02
IUPAC Name[1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid
SMILESCOCCOCCOC(=O)C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H16O11P2/c1-16-2-3-17-4-5-18-6(8)7(9,19(10,11)12)20(13,14)15/h9H,2-5H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyBPEXZLLFLHNTRT-UHFFFAOYSA-N
XLogP-1.81
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid
CID 88540379
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 91716907
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87539702
tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate
CID 139400465
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730617
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(aminomethyl)-2-ethylbutanoate
CID 104563189
ethanol;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87301416
3-(2-methoxyethoxy)propyl 2-amino-2-methylpropanoate
CID 103403303
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid (CID 57249167) is [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid is COCCOCCOC(=O)C(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid?
The InChIKey is BPEXZLLFLHNTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O11P2/c1-16-2-3-17-4-5-18-6(8)7(9,19(10,11)12)20(13,14)15/h9H,2-5H2,1H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid has a molecular weight of 338.14 g/mol, XLogP of -1.81, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-2-oxo-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 57249167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).