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

C7H8O6 — CID 5280640

IUPAC(Z)-but-1-ene-1,2,4-tricarboxylic acid
SMILESO=C(O)/C=C(/CCC(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-
InChIKeyBJYPZFUWWJSAKC-ARJAWSKDSA-N
MW188.13 g/mol
LogP-0.05
Rot. Bonds5

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

(Z)-but-1-ene-1,2,4-tricarboxylic acid (PubChem CID 5280640) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is (Z)-but-1-ene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name(Z)-but-1-ene-1,2,4-tricarboxylic acid
PubChem CID5280640
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name(Z)-but-1-ene-1,2,4-tricarboxylic acid
SMILESO=C(O)/C=C(/CCC(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-
InChIKeyBJYPZFUWWJSAKC-ARJAWSKDSA-N
XLogP-0.05
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-1-ene-1,2,4-tricarboxylic acid?
The IUPAC name of (Z)-but-1-ene-1,2,4-tricarboxylic acid (CID 5280640) is (Z)-but-1-ene-1,2,4-tricarboxylic acid.
What is the SMILES notation for (Z)-but-1-ene-1,2,4-tricarboxylic acid?
The canonical SMILES for (Z)-but-1-ene-1,2,4-tricarboxylic acid is O=C(O)/C=C(/CCC(=O)O)C(=O)O.
What is the InChIKey of (Z)-but-1-ene-1,2,4-tricarboxylic acid?
The InChIKey is BJYPZFUWWJSAKC-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-.
What are the key properties of (Z)-but-1-ene-1,2,4-tricarboxylic acid?
(Z)-but-1-ene-1,2,4-tricarboxylic acid has a molecular weight of 188.13 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-1-ene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 5280640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).