But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid

C₁₈H₁₈O₁₅ — CID 157215300

About But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid

But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid (PubChem CID 157215300) has the molecular formula C₁₈H₁₈O₁₅ and a molecular weight of 474.33 g/mol. Its IUPAC name is but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid.

Molecular Properties

• Compound Name: But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid
• PubChem CID: 157215300
• Molecular Formula: C₁₈H₁₈O₁₅
• Molecular Weight: 474.33 g/mol
• Exact Mass: 474.06
• IUPAC Name: but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid
• SMILES: C=C(CC(=O)O)C(=O)O.CC(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O.O=C1C=CC(=O)O1
• InChI: InChI=1S/2C5H6O4.C4H4O4.C4H2O3/c2*1-3(5(8)9)2-4(6)7;5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3/h2H,1H3,(H,6,7)(H,8,9);1-2H2,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8);1-2H
• InChIKey: ASIPRSUOXXAUDF-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 267.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.33
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid?

The IUPAC name of But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid (CID 157215300) is but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid.

What is the SMILES notation for But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid?

The canonical SMILES for But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.CC(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O.O=C1C=CC(=O)O1.

What is the InChIKey of But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid?

The InChIKey is ASIPRSUOXXAUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6O4.C4H4O4.C4H2O3/c2*1-3(5(8)9)2-4(6)7;5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3/h2H,1H3,(H,6,7)(H,8,9);1-2H2,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8);1-2H.

What are the key properties of But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid?

But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid has a molecular weight of 474.33 g/mol, XLogP of -0.46, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for But-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid is sourced from PubChem (CID 157215300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157215300 — identifiers, structure, computed properties (public domain)

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