(2-phenylacetyl) propanoate

C11H12O3 — CID 91029268

IUPAC(2-phenylacetyl) propanoate
SMILESCCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C11H12O3/c1-2-10(12)14-11(13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyXWWGBCUGZVFINH-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.71
Rot. Bonds3

About (2-phenylacetyl) propanoate

(2-phenylacetyl) propanoate (PubChem CID 91029268) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (2-phenylacetyl) propanoate.

Molecular Properties

Compound Name(2-phenylacetyl) propanoate
PubChem CID91029268
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(2-phenylacetyl) propanoate
SMILESCCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C11H12O3/c1-2-10(12)14-11(13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyXWWGBCUGZVFINH-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-phenylacetyl) butanoate
CID 54432060
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246
propanoyl 3-phenylpropanoate
CID 19437711
ethyl 2-phenylacetate
CID 7590
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
1-ethoxyethenyl 2-phenylacetate
CID 11264222
ethyl 2-phenylacetate;hydrate
CID 141257001
bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
CID 173141166
(2-phenylacetyl) 2-cyanoacetate
CID 162512622
CID 172801156
CID 172801156
ethylsilyl 2-phenylacetate
CID 154128233
1-diazoethyl 2-phenylacetate
CID 150206878

Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl) propanoate?
The IUPAC name of (2-phenylacetyl) propanoate (CID 91029268) is (2-phenylacetyl) propanoate.
What is the SMILES notation for (2-phenylacetyl) propanoate?
The canonical SMILES for (2-phenylacetyl) propanoate is CCC(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of (2-phenylacetyl) propanoate?
The InChIKey is XWWGBCUGZVFINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-10(12)14-11(13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of (2-phenylacetyl) propanoate?
(2-phenylacetyl) propanoate has a molecular weight of 192.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl) propanoate is sourced from PubChem (CID 91029268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).