buta-1,3-diene-1,2,4-tricarboxylic acid

C7H6O6 — CID 399

IUPACbuta-1,3-diene-1,2,4-tricarboxylic acid
SMILESO=C(O)C=CC(=CC(=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)
InChIKeyKJOVGYUGXHIVAY-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.28
Rot. Bonds4

About buta-1,3-diene-1,2,4-tricarboxylic acid

buta-1,3-diene-1,2,4-tricarboxylic acid (PubChem CID 399) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is buta-1,3-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Namebuta-1,3-diene-1,2,4-tricarboxylic acid
PubChem CID399
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Namebuta-1,3-diene-1,2,4-tricarboxylic acid
SMILESO=C(O)C=CC(=CC(=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)
InChIKeyKJOVGYUGXHIVAY-UHFFFAOYSA-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'}

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Related Compounds

Crocetin
CID 5281232
Glutaconic acid
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Pentenedioic acid
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(2E)-2-Methyl-2-pentenedioic acid
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(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedioic acid
CID 52940250
Thujic acid
CID 72620
3-Carboxymuconic acid, cis-
CID 5280404
2,4,6-Cycloheptatrien-1-one, 3-carboxy-2-hydroxy-
CID 36590
(Z)-2-methylpent-2-enedioic acid
CID 5787763
(all-E)-Crocetin
CID 124350893
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
4-Carboxy-2-hydroxy-cis,cis-muconic acid
CID 54675766

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene-1,2,4-tricarboxylic acid?
The IUPAC name of buta-1,3-diene-1,2,4-tricarboxylic acid (CID 399) is buta-1,3-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for buta-1,3-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for buta-1,3-diene-1,2,4-tricarboxylic acid is O=C(O)C=CC(=CC(=O)O)C(=O)O.
What is the InChIKey of buta-1,3-diene-1,2,4-tricarboxylic acid?
The InChIKey is KJOVGYUGXHIVAY-UHFFFAOYSA-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).
What are the key properties of buta-1,3-diene-1,2,4-tricarboxylic acid?
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 buta-1,3-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).