Acetic acid;but-3-ynoic acid

C₆H₈O₄ — CID 175701054

About Acetic acid;but-3-ynoic acid

Acetic acid;but-3-ynoic acid (PubChem CID 175701054) has the molecular formula C₆H₈O₄ and a molecular weight of 144.13 g/mol. Its IUPAC name is acetic acid;but-3-ynoic acid.

Molecular Properties

• Compound Name: Acetic acid;but-3-ynoic acid
• PubChem CID: 175701054
• Molecular Formula: C₆H₈O₄
• Molecular Weight: 144.13 g/mol
• Exact Mass: 144.04
• IUPAC Name: acetic acid;but-3-ynoic acid
• SMILES: C#CCC(=O)O.CC(=O)O
• InChI: InChI=1S/C4H4O2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h1H,3H2,(H,5,6);1H3,(H,3,4)
• InChIKey: CSNBCUJXWPGHKN-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	144.13
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetic acid;but-3-ynoic acid?

The IUPAC name of Acetic acid;but-3-ynoic acid (CID 175701054) is acetic acid;but-3-ynoic acid.

What is the SMILES notation for Acetic acid;but-3-ynoic acid?

The canonical SMILES for Acetic acid;but-3-ynoic acid is C#CCC(=O)O.CC(=O)O.

What is the InChIKey of Acetic acid;but-3-ynoic acid?

The InChIKey is CSNBCUJXWPGHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h1H,3H2,(H,5,6);1H3,(H,3,4).

What are the key properties of Acetic acid;but-3-ynoic acid?

Acetic acid;but-3-ynoic acid has a molecular weight of 144.13 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Acetic acid;but-3-ynoic acid is sourced from PubChem (CID 175701054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175701054 — identifiers, structure, computed properties (public domain)

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