3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate

C7H10Cl2O4 — CID 91705309

IUPAC3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC(Cl)Cl
InChIInChI=1S/C7H10Cl2O4/c1-2-12-6(10)3-7(11)13-4-5(8)9/h5H,2-4H2,1H3
InChIKeyVTIZVXMFTSBZRS-UHFFFAOYSA-N
MW229.06 g/mol
LogP1.29
Rot. Bonds5

About 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate

3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate (PubChem CID 91705309) has the molecular formula C7H10Cl2O4 and a molecular weight of 229.06 g/mol. Its IUPAC name is 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate
PubChem CID91705309
Molecular FormulaC7H10Cl2O4
Molecular Weight229.06 g/mol
Exact Mass228.00
IUPAC Name3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC(Cl)Cl
InChIInChI=1S/C7H10Cl2O4/c1-2-12-6(10)3-7(11)13-4-5(8)9/h5H,2-4H2,1H3
InChIKeyVTIZVXMFTSBZRS-UHFFFAOYSA-N
XLogP1.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate (CID 91705309) is 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OCC(Cl)Cl.
What is the InChIKey of 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate?
The InChIKey is VTIZVXMFTSBZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O4/c1-2-12-6(10)3-7(11)13-4-5(8)9/h5H,2-4H2,1H3.
What are the key properties of 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate?
3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate has a molecular weight of 229.06 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,2-dichloroethyl) 1-O-ethyl propanedioate is sourced from PubChem (CID 91705309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).