Cinametic acid

C₁₂H₁₄O₅ — CID 6436159

About Cinametic acid

Cinametic acid (PubChem CID 6436159) has the molecular formula C₁₂H₁₄O₅ and a molecular weight of 238.24 g/mol. Its IUPAC name is (E)-3-[4-(2-hydroxyethoxy)-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: Cinametic acid
• PubChem CID: 6436159
• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08
• IUPAC Name: (E)-3-[4-(2-hydroxyethoxy)-3-methoxyphenyl]prop-2-enoic acid
• SMILES: COc1cc(/C=C/C(=O)O)ccc1OCCO
• InChI: InChI=1S/C12H14O5/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8,13H,6-7H2,1H3,(H,14,15)/b5-3+
• InChIKey: YNUMZJCKFQVSRH-HWKANZROSA-N
• XLogP: 1.16
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.24
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cinametic acid?

The IUPAC name of Cinametic acid (CID 6436159) is (E)-3-[4-(2-hydroxyethoxy)-3-methoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for Cinametic acid?

The canonical SMILES for Cinametic acid is COc1cc(/C=C/C(=O)O)ccc1OCCO.

What is the InChIKey of Cinametic acid?

The InChIKey is YNUMZJCKFQVSRH-HWKANZROSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8,13H,6-7H2,1H3,(H,14,15)/b5-3+.

What are the key properties of Cinametic acid?

Cinametic acid has a molecular weight of 238.24 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Cinametic acid is sourced from PubChem (CID 6436159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6436159 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 649 — approved-drug record (CC BY-SA 4.0)

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