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

C7H6O7 — CID 54692812

IUPAC(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
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/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-
InChIKeyQWLUKZXOQAQUFQ-NAOWAUKJSA-N
MW202.12 g/mol
LogP-0.39
Rot. Bonds4

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

(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid (PubChem CID 54692812) has the molecular formula C7H6O7 and a molecular weight of 202.12 g/mol. Its IUPAC name is (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
PubChem CID54692812
Molecular FormulaC7H6O7
Molecular Weight202.12 g/mol
Exact Mass202.01
IUPAC Name(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
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/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-
InChIKeyQWLUKZXOQAQUFQ-NAOWAUKJSA-N
XLogP-0.39
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid?
The IUPAC name of (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid (CID 54692812) is (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid is O=C(O)/C=C(\C=C(/O)C(=O)O)C(=O)O.
What is the InChIKey of (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid?
The InChIKey is QWLUKZXOQAQUFQ-NAOWAUKJSA-N. The full InChI is InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-.
What are the key properties of (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid?
(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid has a molecular weight of 202.12 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 54692812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).