2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate

C7H20O11P2 — CID 87840038

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate
SMILESCOP(=O)(OC)OP(=O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C2H8O7P2/c6-1-5(2-7,3-8)4-9;1-7-11(6,8-2)9-10(3,4)5/h6-9H,1-4H2;1-2H3,(H2,3,4,5)
InChIKeyNTXHEJKGFHFKLH-UHFFFAOYSA-N
MW342.17 g/mol
LogP-1.56
Rot. Bonds8

About 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate

2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate (PubChem CID 87840038) has the molecular formula C7H20O11P2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate
PubChem CID87840038
Molecular FormulaC7H20O11P2
Molecular Weight342.17 g/mol
Exact Mass342.05
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate
SMILESCOP(=O)(OC)OP(=O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C2H8O7P2/c6-1-5(2-7,3-8)4-9;1-7-11(6,8-2)9-10(3,4)5/h6-9H,1-4H2;1-2H3,(H2,3,4,5)
InChIKeyNTXHEJKGFHFKLH-UHFFFAOYSA-N
XLogP-1.56
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.17
LogP ≤ 5-1.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate
CID 174679316
dimethoxyphosphoryl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] methyl phosphate
CID 159233332
azane;[hydroxy(methoxy)phosphoryl] dimethyl phosphate
CID 174777676
CID 162253126
CID 162253126
chlorophosphane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 175182987
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
dimethoxyphosphoryl [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 155442140
2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid
CID 172758771
azane;methyl phosphono hydrogen phosphate
CID 175124465
azane;dimethyl hydrogen phosphate;ethanol
CID 174156402
ethyl dihydrogen phosphate;trimethyl phosphate
CID 160912301
carbanylium;methyl dihydrogen phosphate
CID 165007935

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate (CID 87840038) is 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate is COP(=O)(OC)OP(=O)(O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate?
The InChIKey is NTXHEJKGFHFKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C2H8O7P2/c6-1-5(2-7,3-8)4-9;1-7-11(6,8-2)9-10(3,4)5/h6-9H,1-4H2;1-2H3,(H2,3,4,5).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate?
2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate has a molecular weight of 342.17 g/mol, XLogP of -1.56, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate is sourced from PubChem (CID 87840038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).