dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate

C27H54Cl3O15P3 — CID 91057925

IUPACdichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)CO.CCOC(=O)C(C)COP(C)(=O)Cl.CCOC(=O)C(C)COP(C)(=O)OCC(C)C(=O)OCC.CP(=O)(Cl)Cl
InChIInChI=1S/C13H25O7P.C7H14ClO4P.C6H12O3.CH3Cl2OP/c1-6-17-12(14)10(3)8-19-21(5,16)20-9-11(4)13(15)18-7-2;1-4-11-7(9)6(2)5-12-13(3,8)10;1-3-9-6(8)5(2)4-7;1-5(2,3)4/h10-11H,6-9H2,1-5H3;6H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3;1H3
InChIKeyCHWIOKLIBHNGCJ-UHFFFAOYSA-N
MW817.99 g/mol
LogP6.97
Rot. Bonds18

About dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate

dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate (PubChem CID 91057925) has the molecular formula C27H54Cl3O15P3 and a molecular weight of 817.99 g/mol. Its IUPAC name is dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namedichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate
PubChem CID91057925
Molecular FormulaC27H54Cl3O15P3
Molecular Weight817.99 g/mol
Exact Mass816.17
IUPAC Namedichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)CO.CCOC(=O)C(C)COP(C)(=O)Cl.CCOC(=O)C(C)COP(C)(=O)OCC(C)C(=O)OCC.CP(=O)(Cl)Cl
InChIInChI=1S/C13H25O7P.C7H14ClO4P.C6H12O3.CH3Cl2OP/c1-6-17-12(14)10(3)8-19-21(5,16)20-9-11(4)13(15)18-7-2;1-4-11-7(9)6(2)5-12-13(3,8)10;1-3-9-6(8)5(2)4-7;1-5(2,3)4/h10-11H,6-9H2,1-5H3;6H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3;1H3
InChIKeyCHWIOKLIBHNGCJ-UHFFFAOYSA-N
XLogP6.97
TPSA204.33 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.99
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate with MolForge

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Related Compounds

ethyl 3-dimethylphosphoryloxy-2-methylpropanoate
CID 89491834
butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate
CID 91238952
3-[methoxy(methyl)phosphoryl]oxy-2-methylpropanoic acid
CID 126576964
ethyl 3-(2-methoxyethoxy)-2-methylpropanoate
CID 114997793
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
ethyl 2-methyl-5-oxopentanoate
CID 57121376
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid
CID 174568005
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate
CID 11864406
2-methyl-1-[methyl(propoxy)phosphoryl]oxypropane
CID 86168978

Frequently Asked Questions

What is the IUPAC name of dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate?
The IUPAC name of dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate (CID 91057925) is dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate.
What is the SMILES notation for dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate?
The canonical SMILES for dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate is CCOC(=O)C(C)CO.CCOC(=O)C(C)COP(C)(=O)Cl.CCOC(=O)C(C)COP(C)(=O)OCC(C)C(=O)OCC.CP(=O)(Cl)Cl.
What is the InChIKey of dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate?
The InChIKey is CHWIOKLIBHNGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O7P.C7H14ClO4P.C6H12O3.CH3Cl2OP/c1-6-17-12(14)10(3)8-19-21(5,16)20-9-11(4)13(15)18-7-2;1-4-11-7(9)6(2)5-12-13(3,8)10;1-3-9-6(8)5(2)4-7;1-5(2,3)4/h10-11H,6-9H2,1-5H3;6H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3;1H3.
What are the key properties of dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate?
dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate has a molecular weight of 817.99 g/mol, XLogP of 6.97, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 91057925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).