1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate

C8H13Cl3O3 — CID 71340882

IUPAC1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate
SMILESCC(C)COC(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O3/c1-5(2)4-13-6(3)14-7(12)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeyIOSKKCDKIDKHBG-UHFFFAOYSA-N
MW263.55 g/mol
LogP2.92
Rot. Bonds4

About 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate

1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate (PubChem CID 71340882) has the molecular formula C8H13Cl3O3 and a molecular weight of 263.55 g/mol. Its IUPAC name is 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate
PubChem CID71340882
Molecular FormulaC8H13Cl3O3
Molecular Weight263.55 g/mol
Exact Mass261.99
IUPAC Name1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate
SMILESCC(C)COC(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O3/c1-5(2)4-13-6(3)14-7(12)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeyIOSKKCDKIDKHBG-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylpropoxy)ethyl carbamate
CID 21498365
1-(2-methylpropoxy)ethyl 2-hydroxyprop-2-enoate
CID 139758842
1-cyclopentylethyl 2,2,2-trichloroacetate
CID 566281
2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate
CID 518752
1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate
CID 174517008
2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate
CID 531064
[(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate
CID 102478815
1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate
CID 13049014
1-[(1R)-1-ethoxyethoxy]-2-methylpropane
CID 40566537
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
[(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate
CID 121466556

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate?
The IUPAC name of 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate (CID 71340882) is 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate.
What is the SMILES notation for 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate?
The canonical SMILES for 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate is CC(C)COC(C)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate?
The InChIKey is IOSKKCDKIDKHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3O3/c1-5(2)4-13-6(3)14-7(12)8(9,10)11/h5-6H,4H2,1-3H3.
What are the key properties of 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate?
1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate has a molecular weight of 263.55 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate is sourced from PubChem (CID 71340882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).