(E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid

C9H8O10 — CID 162311022

IUPAC(E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)C=C(C(=O)O)C(=O)O
InChIInChI=1S/C5H4O6.C4H4O4/c6-3(7)1-2(4(8)9)5(10)11;5-3(6)1-2-4(7)8/h1H,(H,6,7)(H,8,9)(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFCFXIVSYQAUWIH-WLHGVMLRSA-N
MW276.15 g/mol
LogP-1.12
Rot. Bonds5

About (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid

(E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid (PubChem CID 162311022) has the molecular formula C9H8O10 and a molecular weight of 276.15 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid
PubChem CID162311022
Molecular FormulaC9H8O10
Molecular Weight276.15 g/mol
Exact Mass276.01
IUPAC Name(E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)C=C(C(=O)O)C(=O)O
InChIInChI=1S/C5H4O6.C4H4O4/c6-3(7)1-2(4(8)9)5(10)11;5-3(6)1-2-4(7)8/h1H,(H,6,7)(H,8,9)(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFCFXIVSYQAUWIH-WLHGVMLRSA-N
XLogP-1.12
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid?
The IUPAC name of (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid (CID 162311022) is (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid?
The canonical SMILES for (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid is O=C(O)/C=C/C(=O)O.O=C(O)C=C(C(=O)O)C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid?
The InChIKey is FCFXIVSYQAUWIH-WLHGVMLRSA-N. The full InChI is InChI=1S/C5H4O6.C4H4O4/c6-3(7)1-2(4(8)9)5(10)11;5-3(6)1-2-4(7)8/h1H,(H,6,7)(H,8,9)(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid?
(E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid has a molecular weight of 276.15 g/mol, XLogP of -1.12, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid is sourced from PubChem (CID 162311022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).