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

C7H6O6 — CID 174713356

IUPAC(2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C\C(=O)OC(=O)O
InChIInChI=1S/C7H6O6/c8-5(9)3-1-2-4-6(10)13-7(11)12/h1-4H,(H,8,9)(H,11,12)/b3-1+,4-2-
InChIKeyHDYHYVDYRBJOSK-TZFCGSKZSA-N
MW186.12 g/mol
LogP0.40
Rot. Bonds3

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

(2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid (PubChem CID 174713356) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is (2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid
PubChem CID174713356
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name(2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C\C(=O)OC(=O)O
InChIInChI=1S/C7H6O6/c8-5(9)3-1-2-4-6(10)13-7(11)12/h1-4H,(H,8,9)(H,11,12)/b3-1+,4-2-
InChIKeyHDYHYVDYRBJOSK-TZFCGSKZSA-N
XLogP0.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

carboxy (2E,4E)-hexa-2,4-dienoate;cerium
CID 175593072
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
carboxy hex-2-enoate
CID 150448885
5-methoxypenta-2,4-dienoic acid
CID 54531073
6-oxohepta-2,4-dienedioic acid
CID 54423435
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(2Z,4Z)-6-hydroxyhepta-2,4,6-trienoic acid
CID 88992940
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
(2Z,4E)-6-oxohexa-2,4-dienoic acid
CID 89003386
(2E,4E,6E,8E,10E,12E)-14-oxotetradeca-2,4,6,8,10,12-hexaenoic acid
CID 10036819

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid (CID 174713356) is (2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid is O=C(O)/C=C/C=C\C(=O)OC(=O)O.
What is the InChIKey of (2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid?
The InChIKey is HDYHYVDYRBJOSK-TZFCGSKZSA-N. The full InChI is InChI=1S/C7H6O6/c8-5(9)3-1-2-4-6(10)13-7(11)12/h1-4H,(H,8,9)(H,11,12)/b3-1+,4-2-.
What are the key properties of (2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid?
(2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid has a molecular weight of 186.12 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 174713356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).