1,1-dihydroxyethyl dimethyl phosphate

C4H11O6P — CID 142647593

IUPAC1,1-dihydroxyethyl dimethyl phosphate
SMILESCOP(=O)(OC)OC(C)(O)O
InChIInChI=1S/C4H11O6P/c1-4(5,6)10-11(7,8-2)9-3/h5-6H,1-3H3
InChIKeyZAUDOXRKVQPOIV-UHFFFAOYSA-N
MW186.10 g/mol
LogP0.06
Rot. Bonds4

About 1,1-dihydroxyethyl dimethyl phosphate

1,1-dihydroxyethyl dimethyl phosphate (PubChem CID 142647593) has the molecular formula C4H11O6P and a molecular weight of 186.10 g/mol. Its IUPAC name is 1,1-dihydroxyethyl dimethyl phosphate.

Molecular Properties

Compound Name1,1-dihydroxyethyl dimethyl phosphate
PubChem CID142647593
Molecular FormulaC4H11O6P
Molecular Weight186.10 g/mol
Exact Mass186.03
IUPAC Name1,1-dihydroxyethyl dimethyl phosphate
SMILESCOP(=O)(OC)OC(C)(O)O
InChIInChI=1S/C4H11O6P/c1-4(5,6)10-11(7,8-2)9-3/h5-6H,1-3H3
InChIKeyZAUDOXRKVQPOIV-UHFFFAOYSA-N
XLogP0.06
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.10
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1,1-dichloroethyl dimethyl phosphate
CID 87919827
2-dimethoxyphosphoryloxy-2-methylpropanoic acid
CID 123944469
3-ethylpentan-3-yl dimethyl phosphate
CID 57180784
hydroxy dimethyl phosphate
CID 126582959
methyl bis(trifluoromethyl) phosphate
CID 87128096
tert-butyl 2,2-dichloroethenyl methyl phosphate
CID 21421354
dimethyl 3-methylpent-1-yn-3-yl phosphate
CID 139925521
potassium;hydride;phosphoric acid;trimethyl phosphate
CID 174889020
tris(2,3-dimethylbut-3-en-2-yl) phosphate
CID 88802532
tert-butyl chloromethyl methyl phosphate
CID 89409373
tert-butyl(methoxy)phosphinic acid
CID 14945264
1-methoxyethane-1,1-diol;propan-2-one
CID 88831633

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxyethyl dimethyl phosphate?
The IUPAC name of 1,1-dihydroxyethyl dimethyl phosphate (CID 142647593) is 1,1-dihydroxyethyl dimethyl phosphate.
What is the SMILES notation for 1,1-dihydroxyethyl dimethyl phosphate?
The canonical SMILES for 1,1-dihydroxyethyl dimethyl phosphate is COP(=O)(OC)OC(C)(O)O.
What is the InChIKey of 1,1-dihydroxyethyl dimethyl phosphate?
The InChIKey is ZAUDOXRKVQPOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O6P/c1-4(5,6)10-11(7,8-2)9-3/h5-6H,1-3H3.
What are the key properties of 1,1-dihydroxyethyl dimethyl phosphate?
1,1-dihydroxyethyl dimethyl phosphate has a molecular weight of 186.10 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxyethyl dimethyl phosphate is sourced from PubChem (CID 142647593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).