Mandelic acid

C₈H₈O₃ — CID 1292

About Mandelic acid

Mandelic acid (PubChem CID 1292) has the molecular formula C₈H₈O₃ and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-hydroxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: Mandelic acid
• PubChem CID: 1292
• Molecular Formula: C₈H₈O₃
• Molecular Weight: 152.15 g/mol
• Exact Mass: 152.05
• IUPAC Name: 2-hydroxy-2-phenylacetic acid
• SMILES: O=C(O)C(O)c1ccccc1
• InChI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
• InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	152.15
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Mandelic acid?

The IUPAC name of Mandelic acid (CID 1292) is 2-hydroxy-2-phenylacetic acid.

What is the SMILES notation for Mandelic acid?

The canonical SMILES for Mandelic acid is O=C(O)C(O)c1ccccc1.

What is the InChIKey of Mandelic acid?

The InChIKey is IWYDHOAUDWTVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11).

What are the key properties of Mandelic acid?

Mandelic acid has a molecular weight of 152.15 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Mandelic acid is sourced from PubChem (CID 1292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1292 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1629 — approved-drug record (CC BY-SA 4.0)

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