(Z)-4,6-dioxohept-2-enedioic acid

C7H6O6 — CID 5280494

IUPAC(Z)-4,6-dioxohept-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)CC(=O)C(=O)O
InChIInChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-
InChIKeyAZCFLHZUFANAOR-UPHRSURJSA-N
MW186.12 g/mol
LogP-0.76
Rot. Bonds5

About (Z)-4,6-dioxohept-2-enedioic acid

(Z)-4,6-dioxohept-2-enedioic acid (PubChem CID 5280494) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is (Z)-4,6-dioxohept-2-enedioic acid.

Molecular Properties

Compound Name(Z)-4,6-dioxohept-2-enedioic acid
PubChem CID5280494
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name(Z)-4,6-dioxohept-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)CC(=O)C(=O)O
InChIInChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-
InChIKeyAZCFLHZUFANAOR-UPHRSURJSA-N
XLogP-0.76
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;oxalic acid
CID 87375640
(E)-but-2-enedioic acid;oxalic acid
CID 159788115
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676
(E)-5-amino-4-oxopent-2-enoic acid
CID 23437125
heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride
CID 174434275
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-4,6-dioxohept-2-enedioic acid?
The IUPAC name of (Z)-4,6-dioxohept-2-enedioic acid (CID 5280494) is (Z)-4,6-dioxohept-2-enedioic acid.
What is the SMILES notation for (Z)-4,6-dioxohept-2-enedioic acid?
The canonical SMILES for (Z)-4,6-dioxohept-2-enedioic acid is O=C(O)/C=C\C(=O)CC(=O)C(=O)O.
What is the InChIKey of (Z)-4,6-dioxohept-2-enedioic acid?
The InChIKey is AZCFLHZUFANAOR-UPHRSURJSA-N. The full InChI is InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-.
What are the key properties of (Z)-4,6-dioxohept-2-enedioic acid?
(Z)-4,6-dioxohept-2-enedioic acid has a molecular weight of 186.12 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,6-dioxohept-2-enedioic acid is sourced from PubChem (CID 5280494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).