(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate

C7H9Cl3O4 — CID 174612950

IUPAC(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate
SMILESCOC(=O)COC(=O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O4/c1-13-6(12)4-14-5(11)2-3-7(8,9)10/h2-4H2,1H3
InChIKeyCMFZJESWSWWVHL-UHFFFAOYSA-N
MW263.50 g/mol
LogP1.85
Rot. Bonds4

About (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate

(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate (PubChem CID 174612950) has the molecular formula C7H9Cl3O4 and a molecular weight of 263.50 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate
PubChem CID174612950
Molecular FormulaC7H9Cl3O4
Molecular Weight263.50 g/mol
Exact Mass261.96
IUPAC Name(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate
SMILESCOC(=O)COC(=O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O4/c1-13-6(12)4-14-5(11)2-3-7(8,9)10/h2-4H2,1H3
InChIKeyCMFZJESWSWWVHL-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.50
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate 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

(2-methoxy-2-oxoethyl) 2-aminoacetate
CID 87368434
methyl 4,4,6-trichlorohexanoate
CID 12778581
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
ethyl 8,8,8-trichlorooctanoate
CID 141267999
methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
CID 51342036
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate
CID 88961054
methyl 4,4,5,6-tetrachlorohexanoate
CID 101280417
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
(2-methoxy-2-oxoethyl) 3-chloro-2-hydroxypropanoate
CID 88771507
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate (CID 174612950) is (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate is COC(=O)COC(=O)CCC(Cl)(Cl)Cl.
What is the InChIKey of (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate?
The InChIKey is CMFZJESWSWWVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3O4/c1-13-6(12)4-14-5(11)2-3-7(8,9)10/h2-4H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate?
(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate has a molecular weight of 263.50 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate is sourced from PubChem (CID 174612950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).