3,5-diacetyl caffeic acid

C₁₃H₁₄O₆ — CID 146681505

About 3,5-diacetyl caffeic acid

3,5-diacetyl caffeic acid (PubChem CID 146681505) has the molecular formula C₁₃H₁₄O₆ and a molecular weight of 266.25 g/mol. Its IUPAC name is (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 3,5-diacetyl caffeic acid
• PubChem CID: 146681505
• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.08
• IUPAC Name: (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
• SMILES: CC(=O)C1=C(O)C(O)(C(C)=O)CC(/C=C/C(=O)O)=C1
• InChI: InChI=1S/C13H14O6/c1-7(14)10-5-9(3-4-11(16)17)6-13(19,8(2)15)12(10)18/h3-5,18-19H,6H2,1-2H3,(H,16,17)/b4-3+
• InChIKey: FQDBSYIEGJAWEL-ONEGZZNKSA-N
• XLogP: 0.68
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	266.25
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetyl caffeic acid?

The IUPAC name of 3,5-diacetyl caffeic acid (CID 146681505) is (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid.

What is the SMILES notation for 3,5-diacetyl caffeic acid?

The canonical SMILES for 3,5-diacetyl caffeic acid is CC(=O)C1=C(O)C(O)(C(C)=O)CC(/C=C/C(=O)O)=C1.

What is the InChIKey of 3,5-diacetyl caffeic acid?

The InChIKey is FQDBSYIEGJAWEL-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14O6/c1-7(14)10-5-9(3-4-11(16)17)6-13(19,8(2)15)12(10)18/h3-5,18-19H,6H2,1-2H3,(H,16,17)/b4-3+.

What are the key properties of 3,5-diacetyl caffeic acid?

3,5-diacetyl caffeic acid has a molecular weight of 266.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diacetyl caffeic acid is sourced from PubChem (CID 146681505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146681505 — identifiers, structure, computed properties (public domain)

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