tert-butyl 2,2-dichloroethenyl methyl phosphate

C7H13Cl2O4P — CID 21421354

IUPACtert-butyl 2,2-dichloroethenyl methyl phosphate
SMILESCOP(=O)(OC=C(Cl)Cl)OC(C)(C)C
InChIInChI=1S/C7H13Cl2O4P/c1-7(2,3)13-14(10,11-4)12-5-6(8)9/h5H,1-4H3
InChIKeyQTQOAMXMZQEYQJ-UHFFFAOYSA-N
MW263.06 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl 2,2-dichloroethenyl methyl phosphate

tert-butyl 2,2-dichloroethenyl methyl phosphate (PubChem CID 21421354) has the molecular formula C7H13Cl2O4P and a molecular weight of 263.06 g/mol. Its IUPAC name is tert-butyl 2,2-dichloroethenyl methyl phosphate.

Molecular Properties

Compound Nametert-butyl 2,2-dichloroethenyl methyl phosphate
PubChem CID21421354
Molecular FormulaC7H13Cl2O4P
Molecular Weight263.06 g/mol
Exact Mass261.99
IUPAC Nametert-butyl 2,2-dichloroethenyl methyl phosphate
SMILESCOP(=O)(OC=C(Cl)Cl)OC(C)(C)C
InChIInChI=1S/C7H13Cl2O4P/c1-7(2,3)13-14(10,11-4)12-5-6(8)9/h5H,1-4H3
InChIKeyQTQOAMXMZQEYQJ-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate
CID 90472035
tert-butyl chloromethyl methyl phosphate
CID 89409373
2,2-dichloroethenyl propyl [(2R)-1,1,1-trichloro-2-methylbutan-2-yl] phosphate
CID 40536047
1,1-dihydroxyethyl dimethyl phosphate
CID 142647593
1,1-dichloroethyl dimethyl phosphate
CID 87919827
2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate
CID 134109582
[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate
CID 91824752
2-(methoxyamino)prop-1-enyl dimethyl phosphate
CID 57038972
2-[fluoro(methyl)phosphoryl]oxy-2-methylpropane
CID 567264
2-(2,2-dichloroethenoxy)-2-methylpropane
CID 13035104
2-dimethoxyphosphoryloxy-2-methylpropanoic acid
CID 123944469
diazanium;tert-butyl phosphate
CID 121268914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dichloroethenyl methyl phosphate?
The IUPAC name of tert-butyl 2,2-dichloroethenyl methyl phosphate (CID 21421354) is tert-butyl 2,2-dichloroethenyl methyl phosphate.
What is the SMILES notation for tert-butyl 2,2-dichloroethenyl methyl phosphate?
The canonical SMILES for tert-butyl 2,2-dichloroethenyl methyl phosphate is COP(=O)(OC=C(Cl)Cl)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dichloroethenyl methyl phosphate?
The InChIKey is QTQOAMXMZQEYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2O4P/c1-7(2,3)13-14(10,11-4)12-5-6(8)9/h5H,1-4H3.
What are the key properties of tert-butyl 2,2-dichloroethenyl methyl phosphate?
tert-butyl 2,2-dichloroethenyl methyl phosphate has a molecular weight of 263.06 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dichloroethenyl methyl phosphate is sourced from PubChem (CID 21421354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).