(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid

C7H6O6 — CID 5280404

IUPAC(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid
SMILESO=C(O)/C=C\C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+
InChIKeyKJOVGYUGXHIVAY-BXTBVDPRSA-N
MW186.12 g/mol
LogP-0.28
Rot. Bonds4

About (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid

(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid (PubChem CID 5280404) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid
PubChem CID5280404
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid
SMILESO=C(O)/C=C\C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+
InChIKeyKJOVGYUGXHIVAY-BXTBVDPRSA-N
XLogP-0.28
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid?
The IUPAC name of (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid (CID 5280404) is (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid is O=C(O)/C=C\C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid?
The InChIKey is KJOVGYUGXHIVAY-BXTBVDPRSA-N. The full InChI is InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+.
What are the key properties of (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid?
(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid has a molecular weight of 186.12 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 5280404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).