Dimecrotic acid

C₁₂H₁₄O₄ — CID 6445007

About Dimecrotic acid

Dimecrotic acid (PubChem CID 6445007) has the molecular formula C₁₂H₁₄O₄ and a molecular weight of 222.24 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid.

Molecular Properties

• Compound Name: Dimecrotic acid
• PubChem CID: 6445007
• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.09
• IUPAC Name: (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid
• SMILES: COc1ccc(/C(C)=C/C(=O)O)c(OC)c1
• InChI: InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+
• InChIKey: VNLOISSPTMDCIF-SOFGYWHQSA-N
• XLogP: 2.19
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.24
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dimecrotic acid?

The IUPAC name of Dimecrotic acid (CID 6445007) is (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid.

What is the SMILES notation for Dimecrotic acid?

The canonical SMILES for Dimecrotic acid is COc1ccc(/C(C)=C/C(=O)O)c(OC)c1.

What is the InChIKey of Dimecrotic acid?

The InChIKey is VNLOISSPTMDCIF-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+.

What are the key properties of Dimecrotic acid?

Dimecrotic acid has a molecular weight of 222.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Dimecrotic acid is sourced from PubChem (CID 6445007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6445007 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 898 — approved-drug record (CC BY-SA 4.0)

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