1,4-dioxobutane-1,2,4-tricarboxylic acid

C7H6O8 — CID 18332207

IUPAC1,4-dioxobutane-1,2,4-tricarboxylic acid
SMILESO=C(O)C(=O)CC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C7H6O8/c8-3(6(12)13)1-2(5(10)11)4(9)7(14)15/h2H,1H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyYRVXFXFAOHGHHA-UHFFFAOYSA-N
MW218.12 g/mol
LogP-1.62
Rot. Bonds6

About 1,4-dioxobutane-1,2,4-tricarboxylic acid

1,4-dioxobutane-1,2,4-tricarboxylic acid (PubChem CID 18332207) has the molecular formula C7H6O8 and a molecular weight of 218.12 g/mol. Its IUPAC name is 1,4-dioxobutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1,4-dioxobutane-1,2,4-tricarboxylic acid
PubChem CID18332207
Molecular FormulaC7H6O8
Molecular Weight218.12 g/mol
Exact Mass218.01
IUPAC Name1,4-dioxobutane-1,2,4-tricarboxylic acid
SMILESO=C(O)C(=O)CC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C7H6O8/c8-3(6(12)13)1-2(5(10)11)4(9)7(14)15/h2H,1H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyYRVXFXFAOHGHHA-UHFFFAOYSA-N
XLogP-1.62
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;4-methyl-2-oxopentanoic acid
CID 173063393
2-oxo-4-sulfanylpentanoic acid
CID 88696921
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
(4R,5R)-4,5-dihydroxy-2-oxohexanoic acid
CID 5459929
4-hydroxy-2,5-dioxopentanoic acid
CID 163405135
2-(methoxymethyl)-4-oxopentanedioic acid
CID 15097822
2-(3-methylbutyl)-4-oxopentanedioic acid
CID 11615539
1,3-dioxopropane-1,2,3-tricarboxylic acid
CID 163670622
2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
CID 44568199
2-bromo-3-oxobutanedioic acid
CID 22997461
(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid
CID 131853402
formic acid;4-hydroxy-2-oxopentanoic acid
CID 159880121

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxobutane-1,2,4-tricarboxylic acid?
The IUPAC name of 1,4-dioxobutane-1,2,4-tricarboxylic acid (CID 18332207) is 1,4-dioxobutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 1,4-dioxobutane-1,2,4-tricarboxylic acid?
The canonical SMILES for 1,4-dioxobutane-1,2,4-tricarboxylic acid is O=C(O)C(=O)CC(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 1,4-dioxobutane-1,2,4-tricarboxylic acid?
The InChIKey is YRVXFXFAOHGHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O8/c8-3(6(12)13)1-2(5(10)11)4(9)7(14)15/h2H,1H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 1,4-dioxobutane-1,2,4-tricarboxylic acid?
1,4-dioxobutane-1,2,4-tricarboxylic acid has a molecular weight of 218.12 g/mol, XLogP of -1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxobutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 18332207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).