Methyl 3-phenylpropionate

C₁₀H₁₂O₂ — CID 7643

About Methyl 3-phenylpropionate

Methyl 3-phenylpropionate (PubChem CID 7643) has the molecular formula C₁₀H₁₂O₂ and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl 3-phenylpropanoate.

Molecular Properties

• Compound Name: Methyl 3-phenylpropionate
• PubChem CID: 7643
• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.08
• IUPAC Name: methyl 3-phenylpropanoate
• SMILES: COC(=O)CCc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: RPUSRLKKXPQSGP-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	164.20
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Methyl 3-phenylpropionate?

The IUPAC name of Methyl 3-phenylpropionate (CID 7643) is methyl 3-phenylpropanoate.

What is the SMILES notation for Methyl 3-phenylpropionate?

The canonical SMILES for Methyl 3-phenylpropionate is COC(=O)CCc1ccccc1.

What is the InChIKey of Methyl 3-phenylpropionate?

The InChIKey is RPUSRLKKXPQSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.

What are the key properties of Methyl 3-phenylpropionate?

Methyl 3-phenylpropionate has a molecular weight of 164.20 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-phenylpropionate is sourced from PubChem (CID 7643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7643 — identifiers, structure, computed properties (public domain)

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