dimethyl hydrogen phosphate;heptahydrate

C2H21O11P — CID 175149976

IUPACdimethyl hydrogen phosphate;heptahydrate
SMILESCOP(=O)(O)OC.O.O.O.O.O.O.O
InChIInChI=1S/C2H7O4P.7H2O/c1-5-7(3,4)6-2;;;;;;;/h1-2H3,(H,3,4);7*1H2
InChIKeyPUOAWKXXAFVBSL-UHFFFAOYSA-N
MW252.15 g/mol
LogP-5.39
Rot. Bonds2

About dimethyl hydrogen phosphate;heptahydrate

dimethyl hydrogen phosphate;heptahydrate (PubChem CID 175149976) has the molecular formula C2H21O11P and a molecular weight of 252.15 g/mol. Its IUPAC name is dimethyl hydrogen phosphate;heptahydrate.

Molecular Properties

Compound Namedimethyl hydrogen phosphate;heptahydrate
PubChem CID175149976
Molecular FormulaC2H21O11P
Molecular Weight252.15 g/mol
Exact Mass252.08
IUPAC Namedimethyl hydrogen phosphate;heptahydrate
SMILESCOP(=O)(O)OC.O.O.O.O.O.O.O
InChIInChI=1S/C2H7O4P.7H2O/c1-5-7(3,4)6-2;;;;;;;/h1-2H3,(H,3,4);7*1H2
InChIKeyPUOAWKXXAFVBSL-UHFFFAOYSA-N
XLogP-5.39
TPSA276.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-5.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dimethyl hydrogen phosphate;heptahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(dimethyl hydrogen phosphate);titanium
CID 131876605
dimethyl hydrogen phosphate;methane
CID 88807117
sodium;azane;dimethyl hydrogen phosphate;hydride
CID 175474279
azane;dimethyl hydrogen phosphate;ethanol
CID 174156402
fluoro methyl hydrogen phosphate
CID 87128109
diethyl hydrogen phosphate;dimethyl hydrogen phosphate;dihydrochloride
CID 173401897
azane;methyl phosphono hydrogen phosphate
CID 175124465
dimethyl hydrogen phosphate;pyridine
CID 174868032
carbanylium;methyl dihydrogen phosphate
CID 165007935
azane;[hydroxy(methoxy)phosphoryl] dimethyl phosphate
CID 174777676
CID 59319489
CID 59319489
tripotassium;amino methyl hydrogen phosphate;azane;hydride
CID 174615874

Frequently Asked Questions

What is the IUPAC name of dimethyl hydrogen phosphate;heptahydrate?
The IUPAC name of dimethyl hydrogen phosphate;heptahydrate (CID 175149976) is dimethyl hydrogen phosphate;heptahydrate.
What is the SMILES notation for dimethyl hydrogen phosphate;heptahydrate?
The canonical SMILES for dimethyl hydrogen phosphate;heptahydrate is COP(=O)(O)OC.O.O.O.O.O.O.O.
What is the InChIKey of dimethyl hydrogen phosphate;heptahydrate?
The InChIKey is PUOAWKXXAFVBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7O4P.7H2O/c1-5-7(3,4)6-2;;;;;;;/h1-2H3,(H,3,4);7*1H2.
What are the key properties of dimethyl hydrogen phosphate;heptahydrate?
dimethyl hydrogen phosphate;heptahydrate has a molecular weight of 252.15 g/mol, XLogP of -5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl hydrogen phosphate;heptahydrate is sourced from PubChem (CID 175149976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).