(2Z,4E)-6-oxohexa-2,4-dienoic acid

C6H6O3 — CID 89003386

IUPAC(2Z,4E)-6-oxohexa-2,4-dienoic acid
SMILESO=C/C=C/C=C\C(=O)O
InChIInChI=1S/C6H6O3/c7-5-3-1-2-4-6(8)9/h1-5H,(H,8,9)/b3-1+,4-2-
InChIKeyMGCBXZGOSMSZBJ-TZFCGSKZSA-N
MW126.11 g/mol
LogP0.38
Rot. Bonds3

About (2Z,4E)-6-oxohexa-2,4-dienoic acid

(2Z,4E)-6-oxohexa-2,4-dienoic acid (PubChem CID 89003386) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is (2Z,4E)-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-6-oxohexa-2,4-dienoic acid
PubChem CID89003386
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name(2Z,4E)-6-oxohexa-2,4-dienoic acid
SMILESO=C/C=C/C=C\C(=O)O
InChIInChI=1S/C6H6O3/c7-5-3-1-2-4-6(8)9/h1-5H,(H,8,9)/b3-1+,4-2-
InChIKeyMGCBXZGOSMSZBJ-TZFCGSKZSA-N
XLogP0.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8E,10E,12E)-14-oxotetradeca-2,4,6,8,10,12-hexaenoic acid
CID 10036819
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
6-oxohepta-2,4-dienal
CID 54295604
(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid
CID 101066529
[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium
CID 102098787
(2E,4E,6E,8E,10E)-dodeca-2,4,6,8,10-pentaenedial
CID 102293194
(2Z,4Z)-6-hydroxyhepta-2,4,6-trienoic acid
CID 88992940
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
6-oxohepta-2,4-dienedioic acid
CID 54423435
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-oxohexa-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-6-oxohexa-2,4-dienoic acid (CID 89003386) is (2Z,4E)-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-6-oxohexa-2,4-dienoic acid is O=C/C=C/C=C\C(=O)O.
What is the InChIKey of (2Z,4E)-6-oxohexa-2,4-dienoic acid?
The InChIKey is MGCBXZGOSMSZBJ-TZFCGSKZSA-N. The full InChI is InChI=1S/C6H6O3/c7-5-3-1-2-4-6(8)9/h1-5H,(H,8,9)/b3-1+,4-2-.
What are the key properties of (2Z,4E)-6-oxohexa-2,4-dienoic acid?
(2Z,4E)-6-oxohexa-2,4-dienoic acid has a molecular weight of 126.11 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 89003386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).