4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid

C8H6O4 — CID 57043742

IUPAC4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid
SMILESC=C1CC=C(C(=O)O)C(=O)C1=O
InChIInChI=1S/C8H6O4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h3H,1-2H2,(H,11,12)
InChIKeyXXKKGCXFDNZEKO-UHFFFAOYSA-N
MW166.13 g/mol
LogP0.10
Rot. Bonds1

About 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid

4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid (PubChem CID 57043742) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid
PubChem CID57043742
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid
SMILESC=C1CC=C(C(=O)O)C(=O)C1=O
InChIInChI=1S/C8H6O4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h3H,1-2H2,(H,11,12)
InChIKeyXXKKGCXFDNZEKO-UHFFFAOYSA-N
XLogP0.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid?
The IUPAC name of 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid (CID 57043742) is 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid?
The canonical SMILES for 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid is C=C1CC=C(C(=O)O)C(=O)C1=O.
What is the InChIKey of 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid?
The InChIKey is XXKKGCXFDNZEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h3H,1-2H2,(H,11,12).
What are the key properties of 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid?
4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid has a molecular weight of 166.13 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-5,6-dioxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 57043742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).