(E)-hex-3-enedioyl dichloride

C6H6Cl2O2 — CID 11116663

IUPAC(E)-hex-3-enedioyl dichloride
SMILESO=C(Cl)C/C=C/CC(=O)Cl
InChIInChI=1S/C6H6Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-2H,3-4H2/b2-1+
InChIKeyHSWCYBAOSLIGJO-OWOJBTEDSA-N
MW181.02 g/mol
LogP1.85
Rot. Bonds4

About (E)-hex-3-enedioyl dichloride

(E)-hex-3-enedioyl dichloride (PubChem CID 11116663) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is (E)-hex-3-enedioyl dichloride.

Molecular Properties

Compound Name(E)-hex-3-enedioyl dichloride
PubChem CID11116663
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Name(E)-hex-3-enedioyl dichloride
SMILESO=C(Cl)C/C=C/CC(=O)Cl
InChIInChI=1S/C6H6Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-2H,3-4H2/b2-1+
InChIKeyHSWCYBAOSLIGJO-OWOJBTEDSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-hex-3-enedioyl dichloride?
The IUPAC name of (E)-hex-3-enedioyl dichloride (CID 11116663) is (E)-hex-3-enedioyl dichloride.
What is the SMILES notation for (E)-hex-3-enedioyl dichloride?
The canonical SMILES for (E)-hex-3-enedioyl dichloride is O=C(Cl)C/C=C/CC(=O)Cl.
What is the InChIKey of (E)-hex-3-enedioyl dichloride?
The InChIKey is HSWCYBAOSLIGJO-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-2H,3-4H2/b2-1+.
What are the key properties of (E)-hex-3-enedioyl dichloride?
(E)-hex-3-enedioyl dichloride has a molecular weight of 181.02 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hex-3-enedioyl dichloride is sourced from PubChem (CID 11116663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).