butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid

C19H22O19 — CID 87990470

About butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid

butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid (PubChem CID 87990470) has the molecular formula C19H22O19 and a molecular weight of 554.37 g/mol. Its IUPAC name is butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 87990470
• Molecular Formula: C19H22O19
• Molecular Weight: 554.37 g/mol
• Exact Mass: 554.08
• IUPAC Name: butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid
• SMILES: O=C(O)/C=C/C(=O)O.O=C(O)CCC(=O)C(=O)OC(C(=O)O)C(CC(=O)O)C(=O)O.O=C(O)CCC(=O)O
• InChI: InChI=1S/C11H12O11.C4H6O4.C4H4O4/c12-5(1-2-6(13)14)11(21)22-8(10(19)20)4(9(17)18)3-7(15)16;2*5-3(6)1-2-4(7)8/h4,8H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: KGJKQFJATUYOAW-WXXKFALUSA-N
• XLogP: -1.76
• TPSA: 341.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.37
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid (CID 87990470) is butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid is O=C(O)/C=C/C(=O)O.O=C(O)CCC(=O)C(=O)OC(C(=O)O)C(CC(=O)O)C(=O)O.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid?

The InChIKey is KGJKQFJATUYOAW-WXXKFALUSA-N. The full InChI is InChI=1S/C11H12O11.C4H6O4.C4H4O4/c12-5(1-2-6(13)14)11(21)22-8(10(19)20)4(9(17)18)3-7(15)16;2*5-3(6)1-2-4(7)8/h4,8H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid?

butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 554.37 g/mol, XLogP of -1.76, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;(E)-but-2-enedioic acid;1-(4-carboxy-2-oxobutanoyl)oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87990470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).