4,6-dioxooct-2-enedioic acid

C8H8O6 — CID 122

IUPAC4,6-dioxooct-2-enedioic acid
SMILESO=C(O)C=CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)
InChIKeyGACSIVHAIFQKTC-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.37
Rot. Bonds6

About 4,6-dioxooct-2-enedioic acid

4,6-dioxooct-2-enedioic acid (PubChem CID 122) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 4,6-dioxooct-2-enedioic acid.

Molecular Properties

Compound Name4,6-dioxooct-2-enedioic acid
PubChem CID122
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name4,6-dioxooct-2-enedioic acid
SMILESO=C(O)C=CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)
InChIKeyGACSIVHAIFQKTC-UHFFFAOYSA-N
XLogP-0.37
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.37
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'}

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Related Compounds

Fumarylacetoacetic acid
CID 5280398
4-Maleylacetoacetic acid
CID 5280393
4-Maleyl-acetoacetate
CID 5460066
4-Fumarylacetoacetate(2-)
CID 5459934
Maleylacetoacetate
CID 6453754
4-Oxooct-2-enedioic acid
CID 73742914
CID 6453755
CID 6453755
CID 6912092
CID 6912092
(Z)-2-hydroxy-4-oxooct-2-enedioic acid
CID 10655707
3,5-Dioxohept-6-enoic acid
CID 18926925
4,6-Dioxocyclohexene-1-carboxylic acid
CID 19969280
(E)-4-oxooct-2-enedioic acid
CID 21103079

Frequently Asked Questions

What is the IUPAC name of 4,6-dioxooct-2-enedioic acid?
The IUPAC name of 4,6-dioxooct-2-enedioic acid (CID 122) is 4,6-dioxooct-2-enedioic acid.
What is the SMILES notation for 4,6-dioxooct-2-enedioic acid?
The canonical SMILES for 4,6-dioxooct-2-enedioic acid is O=C(O)C=CC(=O)CC(=O)CC(=O)O.
What is the InChIKey of 4,6-dioxooct-2-enedioic acid?
The InChIKey is GACSIVHAIFQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14).
What are the key properties of 4,6-dioxooct-2-enedioic acid?
4,6-dioxooct-2-enedioic acid has a molecular weight of 200.15 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxooct-2-enedioic acid is sourced from PubChem (CID 122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).