4-chlorohexa-2,4-dienoic acid

C6H7ClO2 — CID 3024913

IUPAC4-chlorohexa-2,4-dienoic acid
SMILESCC=C(Cl)C=CC(=O)O
InChIInChI=1S/C6H7ClO2/c1-2-5(7)3-4-6(8)9/h2-4H,1H3,(H,8,9)
InChIKeyFBHZRIIRIRXHEM-UHFFFAOYSA-N
MW146.57 g/mol
LogP1.77
Rot. Bonds2

About 4-chlorohexa-2,4-dienoic acid

4-chlorohexa-2,4-dienoic acid (PubChem CID 3024913) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is 4-chlorohexa-2,4-dienoic acid.

Molecular Properties

Compound Name4-chlorohexa-2,4-dienoic acid
PubChem CID3024913
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Name4-chlorohexa-2,4-dienoic acid
SMILESCC=C(Cl)C=CC(=O)O
InChIInChI=1S/C6H7ClO2/c1-2-5(7)3-4-6(8)9/h2-4H,1H3,(H,8,9)
InChIKeyFBHZRIIRIRXHEM-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(2Z,4E)-3-chlorohexa-2,4-dienedioic acid
CID 5462171
(E)-but-2-enedioic acid;molecular chlorine
CID 170566018
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;silver
CID 11002022
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400
(E)-but-2-enedioic acid;iron
CID 5478817

Frequently Asked Questions

What is the IUPAC name of 4-chlorohexa-2,4-dienoic acid?
The IUPAC name of 4-chlorohexa-2,4-dienoic acid (CID 3024913) is 4-chlorohexa-2,4-dienoic acid.
What is the SMILES notation for 4-chlorohexa-2,4-dienoic acid?
The canonical SMILES for 4-chlorohexa-2,4-dienoic acid is CC=C(Cl)C=CC(=O)O.
What is the InChIKey of 4-chlorohexa-2,4-dienoic acid?
The InChIKey is FBHZRIIRIRXHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2/c1-2-5(7)3-4-6(8)9/h2-4H,1H3,(H,8,9).
What are the key properties of 4-chlorohexa-2,4-dienoic acid?
4-chlorohexa-2,4-dienoic acid has a molecular weight of 146.57 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorohexa-2,4-dienoic acid is sourced from PubChem (CID 3024913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).