6-oxohepta-2,4-dienedioic acid

C7H6O5 — CID 54423435

IUPAC6-oxohepta-2,4-dienedioic acid
SMILESO=C(O)C=CC=CC(=O)C(=O)O
InChIInChI=1S/C7H6O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12)
InChIKeyWCKGDNDMGBXASH-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.16
Rot. Bonds4

About 6-oxohepta-2,4-dienedioic acid

6-oxohepta-2,4-dienedioic acid (PubChem CID 54423435) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 6-oxohepta-2,4-dienedioic acid.

Molecular Properties

Compound Name6-oxohepta-2,4-dienedioic acid
PubChem CID54423435
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name6-oxohepta-2,4-dienedioic acid
SMILESO=C(O)C=CC=CC(=O)C(=O)O
InChIInChI=1S/C7H6O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12)
InChIKeyWCKGDNDMGBXASH-UHFFFAOYSA-N
XLogP-0.16
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
(2Z,4Z)-6-hydroxyhepta-2,4,6-trienoic acid
CID 88992940
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(2Z,4E)-6-oxohexa-2,4-dienoic acid
CID 89003386
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
(2E,4E,6E,8E,10E,12E)-14-oxotetradeca-2,4,6,8,10,12-hexaenoic acid
CID 10036819
(Z)-but-2-enedioic acid;oxalic acid
CID 87375640
(E)-but-2-enedioic acid;oxalic acid
CID 159788115
hexa-2,4-dienoic acid;sulfane
CID 173071228
(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid
CID 101066529
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398

Frequently Asked Questions

What is the IUPAC name of 6-oxohepta-2,4-dienedioic acid?
The IUPAC name of 6-oxohepta-2,4-dienedioic acid (CID 54423435) is 6-oxohepta-2,4-dienedioic acid.
What is the SMILES notation for 6-oxohepta-2,4-dienedioic acid?
The canonical SMILES for 6-oxohepta-2,4-dienedioic acid is O=C(O)C=CC=CC(=O)C(=O)O.
What is the InChIKey of 6-oxohepta-2,4-dienedioic acid?
The InChIKey is WCKGDNDMGBXASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12).
What are the key properties of 6-oxohepta-2,4-dienedioic acid?
6-oxohepta-2,4-dienedioic acid has a molecular weight of 170.12 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohepta-2,4-dienedioic acid is sourced from PubChem (CID 54423435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).