(Z)-4-oxobut-2-ene-1,2,4-tricarboxylate

C7H3O7-3 — CID 25245756

IUPAC(Z)-4-oxobut-2-ene-1,2,4-tricarboxylate
SMILESO=C([O-])C/C(=C/C(=O)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-1-
InChIKeyPOTZSFVTPSBXLW-IWQZZHSRSA-K
MW199.09 g/mol
LogP-4.88
Rot. Bonds5

About (Z)-4-oxobut-2-ene-1,2,4-tricarboxylate

(Z)-4-oxobut-2-ene-1,2,4-tricarboxylate (PubChem CID 25245756) has the molecular formula C7H3O7-3 and a molecular weight of 199.09 g/mol. Its IUPAC name is (Z)-4-oxobut-2-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name(Z)-4-oxobut-2-ene-1,2,4-tricarboxylate
PubChem CID25245756
Molecular FormulaC7H3O7-3
Molecular Weight199.09 g/mol
Exact Mass198.99
IUPAC Name(Z)-4-oxobut-2-ene-1,2,4-tricarboxylate
SMILESO=C([O-])C/C(=C/C(=O)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-1-
InChIKeyPOTZSFVTPSBXLW-IWQZZHSRSA-K
XLogP-4.88
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 5-4.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-2-ene-1,2,4-tricarboxylate?
The IUPAC name of (Z)-4-oxobut-2-ene-1,2,4-tricarboxylate (CID 25245756) is (Z)-4-oxobut-2-ene-1,2,4-tricarboxylate.
What is the SMILES notation for (Z)-4-oxobut-2-ene-1,2,4-tricarboxylate?
The canonical SMILES for (Z)-4-oxobut-2-ene-1,2,4-tricarboxylate is O=C([O-])C/C(=C/C(=O)C(=O)[O-])C(=O)[O-].
What is the InChIKey of (Z)-4-oxobut-2-ene-1,2,4-tricarboxylate?
The InChIKey is POTZSFVTPSBXLW-IWQZZHSRSA-K. The full InChI is InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-1-.
What are the key properties of (Z)-4-oxobut-2-ene-1,2,4-tricarboxylate?
(Z)-4-oxobut-2-ene-1,2,4-tricarboxylate has a molecular weight of 199.09 g/mol, XLogP of -4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxobut-2-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 25245756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).