Acetaldehyde;ethane;phenylboronic acid

C₁₀H₁₇BO₃ — CID 90955598

About Acetaldehyde;ethane;phenylboronic acid

Acetaldehyde;ethane;phenylboronic acid (PubChem CID 90955598) has the molecular formula C₁₀H₁₇BO₃ and a molecular weight of 196.05 g/mol. Its IUPAC name is acetaldehyde;ethane;phenylboronic acid.

Molecular Properties

• Compound Name: Acetaldehyde;ethane;phenylboronic acid
• PubChem CID: 90955598
• Molecular Formula: C₁₀H₁₇BO₃
• Molecular Weight: 196.05 g/mol
• Exact Mass: 196.13
• IUPAC Name: acetaldehyde;ethane;phenylboronic acid
• SMILES: CC.CC=O.OB(O)c1ccccc1
• InChI: InChI=1S/C6H7BO2.C2H4O.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2-3;1-2/h1-5,8-9H;2H,1H3;1-2H3
• InChIKey: OMDLOXIHMKWLPH-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.05
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetaldehyde;ethane;phenylboronic acid?

The IUPAC name of Acetaldehyde;ethane;phenylboronic acid (CID 90955598) is acetaldehyde;ethane;phenylboronic acid.

What is the SMILES notation for Acetaldehyde;ethane;phenylboronic acid?

The canonical SMILES for Acetaldehyde;ethane;phenylboronic acid is CC.CC=O.OB(O)c1ccccc1.

What is the InChIKey of Acetaldehyde;ethane;phenylboronic acid?

The InChIKey is OMDLOXIHMKWLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO2.C2H4O.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2-3;1-2/h1-5,8-9H;2H,1H3;1-2H3.

What are the key properties of Acetaldehyde;ethane;phenylboronic acid?

Acetaldehyde;ethane;phenylboronic acid has a molecular weight of 196.05 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Acetaldehyde;ethane;phenylboronic acid is sourced from PubChem (CID 90955598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90955598 — identifiers, structure, computed properties (public domain)

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