[1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate

C12H22Cl3O5P — CID 23280284

IUPAC[1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate
SMILESCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C12H22Cl3O5P/c1-8(2)6-18-21(17,19-7-9(3)4)11(12(13,14)15)20-10(5)16/h8-9,11H,6-7H2,1-5H3
InChIKeyMYTKOPHHAIHCAO-UHFFFAOYSA-N
MW383.64 g/mol
LogP4.78
Rot. Bonds8

About [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate

[1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate (PubChem CID 23280284) has the molecular formula C12H22Cl3O5P and a molecular weight of 383.64 g/mol. Its IUPAC name is [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate.

Molecular Properties

Compound Name[1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate
PubChem CID23280284
Molecular FormulaC12H22Cl3O5P
Molecular Weight383.64 g/mol
Exact Mass382.03
IUPAC Name[1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate
SMILESCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C12H22Cl3O5P/c1-8(2)6-18-21(17,19-7-9(3)4)11(12(13,14)15)20-10(5)16/h8-9,11H,6-7H2,1-5H3
InChIKeyMYTKOPHHAIHCAO-UHFFFAOYSA-N
XLogP4.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.64
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate
CID 23418146
dichloromethane;2-methylpropyl acetate
CID 174845885
bis(2-methylpropyl) 1,2,2,2-tetrachloroethyl phosphate
CID 3030000
2-methylpropyl acetate;hydrate
CID 86585368
2-acetyloxypropyl acetate;propan-2-one
CID 159489239
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155
3-hydroxyiminobutan-2-yl(2-methylpropoxy)phosphinic acid
CID 169084686
(2,2-dichloro-1-diethoxyphosphorylethyl) acetate
CID 23418041
2-methylpropyl phosphate
CID 22629809
methyl 3-[methyl(2-methylpropoxy)phosphoryl]propanoate
CID 11862228
1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate
CID 71340882
[(2R)-1,1,1-trichloro-4-methylpent-4-en-2-yl] acetate
CID 15607263

Frequently Asked Questions

What is the IUPAC name of [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate?
The IUPAC name of [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate (CID 23280284) is [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate.
What is the SMILES notation for [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate?
The canonical SMILES for [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate is CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OCC(C)C)OCC(C)C.
What is the InChIKey of [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate?
The InChIKey is MYTKOPHHAIHCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl3O5P/c1-8(2)6-18-21(17,19-7-9(3)4)11(12(13,14)15)20-10(5)16/h8-9,11H,6-7H2,1-5H3.
What are the key properties of [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate?
[1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate has a molecular weight of 383.64 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(2-methylpropoxy)phosphoryl]-2,2,2-trichloroethyl] acetate is sourced from PubChem (CID 23280284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).