(Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid

C7H6O7 — CID 5459809

IUPAC(Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
SMILESO=C(O)/C=C(/CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2-
InChIKeyODTDYYZJDQGKQT-IHWYPQMZSA-N
MW202.12 g/mol
LogP-0.87
Rot. Bonds5

About (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid

(Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid (PubChem CID 5459809) has the molecular formula C7H6O7 and a molecular weight of 202.12 g/mol. Its IUPAC name is (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name(Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
PubChem CID5459809
Molecular FormulaC7H6O7
Molecular Weight202.12 g/mol
Exact Mass202.01
IUPAC Name(Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
SMILESO=C(O)/C=C(/CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2-
InChIKeyODTDYYZJDQGKQT-IHWYPQMZSA-N
XLogP-0.87
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid?
The IUPAC name of (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid (CID 5459809) is (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid.
What is the SMILES notation for (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid?
The canonical SMILES for (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid is O=C(O)/C=C(/CC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid?
The InChIKey is ODTDYYZJDQGKQT-IHWYPQMZSA-N. The full InChI is InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2-.
What are the key properties of (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid?
(Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid has a molecular weight of 202.12 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 5459809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).