1,1-diethoxyethyl methyl hydrogen phosphate

C7H17O6P — CID 175400532

IUPAC1,1-diethoxyethyl methyl hydrogen phosphate
SMILESCCOC(C)(OCC)OP(=O)(O)OC
InChIInChI=1S/C7H17O6P/c1-5-11-7(3,12-6-2)13-14(8,9)10-4/h5-6H2,1-4H3,(H,8,9)
InChIKeySRUKIXGUIAPCDB-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.50
Rot. Bonds7

About 1,1-diethoxyethyl methyl hydrogen phosphate

1,1-diethoxyethyl methyl hydrogen phosphate (PubChem CID 175400532) has the molecular formula C7H17O6P and a molecular weight of 228.18 g/mol. Its IUPAC name is 1,1-diethoxyethyl methyl hydrogen phosphate.

Molecular Properties

Compound Name1,1-diethoxyethyl methyl hydrogen phosphate
PubChem CID175400532
Molecular FormulaC7H17O6P
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Name1,1-diethoxyethyl methyl hydrogen phosphate
SMILESCCOC(C)(OCC)OP(=O)(O)OC
InChIInChI=1S/C7H17O6P/c1-5-11-7(3,12-6-2)13-14(8,9)10-4/h5-6H2,1-4H3,(H,8,9)
InChIKeySRUKIXGUIAPCDB-UHFFFAOYSA-N
XLogP1.50
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;1,1-diethoxyethyl dihydrogen phosphate;hydride
CID 175400534
azane;dimethyl hydrogen phosphate;ethanol
CID 174156402
diethyl hydrogen phosphate;dimethyl hydrogen phosphate;dihydrochloride
CID 173401897
methyl 2-methylbut-3-yn-2-yl hydrogen phosphate
CID 123497642
acetic acid;1,1,1-triethoxyethane
CID 90101940
methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid
CID 159511101
tris(dimethyl hydrogen phosphate);titanium
CID 131876605
dimethyl hydrogen phosphate;heptahydrate
CID 175149976
dimethyl hydrogen phosphate;methane
CID 88807117
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
1,1-diethoxyethyl(ethoxy)phosphinic acid
CID 150387387
3-amino-3-ethoxy-2-methylbutan-2-ol;phosphoric acid
CID 87344448

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethyl methyl hydrogen phosphate?
The IUPAC name of 1,1-diethoxyethyl methyl hydrogen phosphate (CID 175400532) is 1,1-diethoxyethyl methyl hydrogen phosphate.
What is the SMILES notation for 1,1-diethoxyethyl methyl hydrogen phosphate?
The canonical SMILES for 1,1-diethoxyethyl methyl hydrogen phosphate is CCOC(C)(OCC)OP(=O)(O)OC.
What is the InChIKey of 1,1-diethoxyethyl methyl hydrogen phosphate?
The InChIKey is SRUKIXGUIAPCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O6P/c1-5-11-7(3,12-6-2)13-14(8,9)10-4/h5-6H2,1-4H3,(H,8,9).
What are the key properties of 1,1-diethoxyethyl methyl hydrogen phosphate?
1,1-diethoxyethyl methyl hydrogen phosphate has a molecular weight of 228.18 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethyl methyl hydrogen phosphate is sourced from PubChem (CID 175400532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).