(E)-2-ethylbut-2-enedioyl dichloride

C6H6Cl2O2 — CID 87120705

IUPAC(E)-2-ethylbut-2-enedioyl dichloride
SMILESCC/C(=C\C(=O)Cl)C(=O)Cl
InChIInChI=1S/C6H6Cl2O2/c1-2-4(6(8)10)3-5(7)9/h3H,2H2,1H3/b4-3+
InChIKeyGADJHAUASPKMNU-ONEGZZNKSA-N
MW181.02 g/mol
LogP1.85
Rot. Bonds3

About (E)-2-ethylbut-2-enedioyl dichloride

(E)-2-ethylbut-2-enedioyl dichloride (PubChem CID 87120705) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is (E)-2-ethylbut-2-enedioyl dichloride.

Molecular Properties

Compound Name(E)-2-ethylbut-2-enedioyl dichloride
PubChem CID87120705
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Name(E)-2-ethylbut-2-enedioyl dichloride
SMILESCC/C(=C\C(=O)Cl)C(=O)Cl
InChIInChI=1S/C6H6Cl2O2/c1-2-4(6(8)10)3-5(7)9/h3H,2H2,1H3/b4-3+
InChIKeyGADJHAUASPKMNU-ONEGZZNKSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-ethylbut-2-enedioyl dichloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethylbut-2-enedioyl dichloride?
The IUPAC name of (E)-2-ethylbut-2-enedioyl dichloride (CID 87120705) is (E)-2-ethylbut-2-enedioyl dichloride.
What is the SMILES notation for (E)-2-ethylbut-2-enedioyl dichloride?
The canonical SMILES for (E)-2-ethylbut-2-enedioyl dichloride is CC/C(=C\C(=O)Cl)C(=O)Cl.
What is the InChIKey of (E)-2-ethylbut-2-enedioyl dichloride?
The InChIKey is GADJHAUASPKMNU-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c1-2-4(6(8)10)3-5(7)9/h3H,2H2,1H3/b4-3+.
What are the key properties of (E)-2-ethylbut-2-enedioyl dichloride?
(E)-2-ethylbut-2-enedioyl dichloride has a molecular weight of 181.02 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethylbut-2-enedioyl dichloride is sourced from PubChem (CID 87120705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).