(E)-2,3-dichloro-4-oxohex-2-enedioic acid

C6H4Cl2O5 — CID 45479658

IUPAC(E)-2,3-dichloro-4-oxohex-2-enedioic acid
SMILESO=C(O)CC(=O)/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C6H4Cl2O5/c7-4(5(8)6(12)13)2(9)1-3(10)11/h1H2,(H,10,11)(H,12,13)/b5-4+
InChIKeyVCACEESBWIUFFZ-SNAWJCMRSA-N
MW227.00 g/mol
LogP0.80
Rot. Bonds4

About (E)-2,3-dichloro-4-oxohex-2-enedioic acid

(E)-2,3-dichloro-4-oxohex-2-enedioic acid (PubChem CID 45479658) has the molecular formula C6H4Cl2O5 and a molecular weight of 227.00 g/mol. Its IUPAC name is (E)-2,3-dichloro-4-oxohex-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-dichloro-4-oxohex-2-enedioic acid
PubChem CID45479658
Molecular FormulaC6H4Cl2O5
Molecular Weight227.00 g/mol
Exact Mass225.94
IUPAC Name(E)-2,3-dichloro-4-oxohex-2-enedioic acid
SMILESO=C(O)CC(=O)/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C6H4Cl2O5/c7-4(5(8)6(12)13)2(9)1-3(10)11/h1H2,(H,10,11)(H,12,13)/b5-4+
InChIKeyVCACEESBWIUFFZ-SNAWJCMRSA-N
XLogP0.80
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.00
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-4-oxohex-2-enedioic acid?
The IUPAC name of (E)-2,3-dichloro-4-oxohex-2-enedioic acid (CID 45479658) is (E)-2,3-dichloro-4-oxohex-2-enedioic acid.
What is the SMILES notation for (E)-2,3-dichloro-4-oxohex-2-enedioic acid?
The canonical SMILES for (E)-2,3-dichloro-4-oxohex-2-enedioic acid is O=C(O)CC(=O)/C(Cl)=C(\Cl)C(=O)O.
What is the InChIKey of (E)-2,3-dichloro-4-oxohex-2-enedioic acid?
The InChIKey is VCACEESBWIUFFZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H4Cl2O5/c7-4(5(8)6(12)13)2(9)1-3(10)11/h1H2,(H,10,11)(H,12,13)/b5-4+.
What are the key properties of (E)-2,3-dichloro-4-oxohex-2-enedioic acid?
(E)-2,3-dichloro-4-oxohex-2-enedioic acid has a molecular weight of 227.00 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-4-oxohex-2-enedioic acid is sourced from PubChem (CID 45479658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).