2,2,2-trimethoxyethyl dihydrogen phosphate

C5H13O7P — CID 54493735

IUPAC2,2,2-trimethoxyethyl dihydrogen phosphate
SMILESCOC(COP(=O)(O)O)(OC)OC
InChIInChI=1S/C5H13O7P/c1-9-5(10-2,11-3)4-12-13(6,7)8/h4H2,1-3H3,(H2,6,7,8)
InChIKeyXXPLIZPOPNLFJT-UHFFFAOYSA-N
MW216.13 g/mol
LogP-0.31
Rot. Bonds6

About 2,2,2-trimethoxyethyl dihydrogen phosphate

2,2,2-trimethoxyethyl dihydrogen phosphate (PubChem CID 54493735) has the molecular formula C5H13O7P and a molecular weight of 216.13 g/mol. Its IUPAC name is 2,2,2-trimethoxyethyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2,2-trimethoxyethyl dihydrogen phosphate
PubChem CID54493735
Molecular FormulaC5H13O7P
Molecular Weight216.13 g/mol
Exact Mass216.04
IUPAC Name2,2,2-trimethoxyethyl dihydrogen phosphate
SMILESCOC(COP(=O)(O)O)(OC)OC
InChIInChI=1S/C5H13O7P/c1-9-5(10-2,11-3)4-12-13(6,7)8/h4H2,1-3H3,(H2,6,7,8)
InChIKeyXXPLIZPOPNLFJT-UHFFFAOYSA-N
XLogP-0.31
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
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

2,2-difluorobutyl dihydrogen phosphate
CID 151010291
2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
Sodium triclofos; Trichlofos sodium; Trichloryl; Tricloryl; Triclos
CID 71651207
(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate
CID 90769020
2-phosphonooxyethane-1,1,1-tricarboxylic acid
CID 87407138
2,2-diethylbut-3-enyl dihydrogen phosphate
CID 141443174
2-amino-2-methyl-3-phosphonooxypropanoic acid
CID 3964633
CID 171989817
CID 171989817
(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate
CID 58431242
2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate
CID 87966631
2-methylprop-2-enoic acid;[2-phosphonooxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate
CID 23084523

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trimethoxyethyl dihydrogen phosphate?
The IUPAC name of 2,2,2-trimethoxyethyl dihydrogen phosphate (CID 54493735) is 2,2,2-trimethoxyethyl dihydrogen phosphate.
What is the SMILES notation for 2,2,2-trimethoxyethyl dihydrogen phosphate?
The canonical SMILES for 2,2,2-trimethoxyethyl dihydrogen phosphate is COC(COP(=O)(O)O)(OC)OC.
What is the InChIKey of 2,2,2-trimethoxyethyl dihydrogen phosphate?
The InChIKey is XXPLIZPOPNLFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O7P/c1-9-5(10-2,11-3)4-12-13(6,7)8/h4H2,1-3H3,(H2,6,7,8).
What are the key properties of 2,2,2-trimethoxyethyl dihydrogen phosphate?
2,2,2-trimethoxyethyl dihydrogen phosphate has a molecular weight of 216.13 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trimethoxyethyl dihydrogen phosphate is sourced from PubChem (CID 54493735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).