3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate

C7H8BrCl3O4 — CID 23621457

IUPAC3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC(Cl)(Br)C(Cl)Cl
InChIInChI=1S/C7H8BrCl3O4/c1-2-14-4(12)3-5(13)15-7(8,11)6(9)10/h6H,2-3H2,1H3
InChIKeyJUIPWYHHNLLBDP-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.57
Rot. Bonds5

About 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate

3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate (PubChem CID 23621457) has the molecular formula C7H8BrCl3O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate
PubChem CID23621457
Molecular FormulaC7H8BrCl3O4
Molecular Weight342.40 g/mol
Exact Mass339.87
IUPAC Name3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC(Cl)(Br)C(Cl)Cl
InChIInChI=1S/C7H8BrCl3O4/c1-2-14-4(12)3-5(13)15-7(8,11)6(9)10/h6H,2-3H2,1H3
InChIKeyJUIPWYHHNLLBDP-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 174779178
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CID 123991095
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butane;diethyl propanedioate
CID 87110467
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 3-bromo-3-oxopropanoate
CID 19802399
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 3,3-diamino-2,3-dichloropropanoate
CID 56975064
3-O-(1-chloropentyl) 1-O-ethyl propanedioate
CID 174303484
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate (CID 23621457) is 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OC(Cl)(Br)C(Cl)Cl.
What is the InChIKey of 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate?
The InChIKey is JUIPWYHHNLLBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrCl3O4/c1-2-14-4(12)3-5(13)15-7(8,11)6(9)10/h6H,2-3H2,1H3.
What are the key properties of 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate?
3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate has a molecular weight of 342.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-bromo-1,2,2-trichloroethyl) 1-O-ethyl propanedioate is sourced from PubChem (CID 23621457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).