(2Z,4E)-3-chlorohexa-2,4-dienedioic acid

C6H5ClO4 — CID 5462171

IUPAC(2Z,4E)-3-chlorohexa-2,4-dienedioic acid
SMILESO=C(O)/C=C(Cl)/C=C/C(=O)O
InChIInChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3-
InChIKeyICMVYBXQDUXEEE-XLFBNKDWSA-N
MW176.55 g/mol
LogP0.83
Rot. Bonds3

About (2Z,4E)-3-chlorohexa-2,4-dienedioic acid

(2Z,4E)-3-chlorohexa-2,4-dienedioic acid (PubChem CID 5462171) has the molecular formula C6H5ClO4 and a molecular weight of 176.55 g/mol. Its IUPAC name is (2Z,4E)-3-chlorohexa-2,4-dienedioic acid.

Molecular Properties

Compound Name(2Z,4E)-3-chlorohexa-2,4-dienedioic acid
PubChem CID5462171
Molecular FormulaC6H5ClO4
Molecular Weight176.55 g/mol
Exact Mass175.99
IUPAC Name(2Z,4E)-3-chlorohexa-2,4-dienedioic acid
SMILESO=C(O)/C=C(Cl)/C=C/C(=O)O
InChIInChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3-
InChIKeyICMVYBXQDUXEEE-XLFBNKDWSA-N
XLogP0.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.55
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chlorohexa-2,4-dienoic acid
CID 3024913
(E)-but-2-enedioic acid;molecular chlorine
CID 170566018
5-acetyloxy-3-chloropenta-2,4-dienoic acid
CID 175397469
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(Z)-but-2-enedioic acid;hydrate
CID 86620054
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;silver
CID 11002022
(Z)-but-2-enedioic acid;neodymium
CID 87072249

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-chlorohexa-2,4-dienedioic acid?
The IUPAC name of (2Z,4E)-3-chlorohexa-2,4-dienedioic acid (CID 5462171) is (2Z,4E)-3-chlorohexa-2,4-dienedioic acid.
What is the SMILES notation for (2Z,4E)-3-chlorohexa-2,4-dienedioic acid?
The canonical SMILES for (2Z,4E)-3-chlorohexa-2,4-dienedioic acid is O=C(O)/C=C(Cl)/C=C/C(=O)O.
What is the InChIKey of (2Z,4E)-3-chlorohexa-2,4-dienedioic acid?
The InChIKey is ICMVYBXQDUXEEE-XLFBNKDWSA-N. The full InChI is InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3-.
What are the key properties of (2Z,4E)-3-chlorohexa-2,4-dienedioic acid?
(2Z,4E)-3-chlorohexa-2,4-dienedioic acid has a molecular weight of 176.55 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-chlorohexa-2,4-dienedioic acid is sourced from PubChem (CID 5462171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).