(2-phenylacetyl) butanoate

C12H14O3 — CID 54432060

IUPAC(2-phenylacetyl) butanoate
SMILESCCCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-6-11(13)15-12(14)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyWIDQZWYBQLCMSG-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.10
Rot. Bonds4

About (2-phenylacetyl) butanoate

(2-phenylacetyl) butanoate (PubChem CID 54432060) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2-phenylacetyl) butanoate.

Molecular Properties

Compound Name(2-phenylacetyl) butanoate
PubChem CID54432060
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2-phenylacetyl) butanoate
SMILESCCCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-6-11(13)15-12(14)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyWIDQZWYBQLCMSG-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.10
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) propanoate
CID 91029268
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246
butanoic acid;phenyl 2-phenylacetate
CID 68544995
[2-(1H-indol-3-yl)acetyl] butanoate
CID 175230662
propanoyl 3-phenylpropanoate
CID 19437711
benzyl butanoate;propanoic acid
CID 175271849
(2-phenoxyacetyl) butanoate
CID 91385395
ethyl 2-phenylacetate
CID 7590
1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
1-ethoxyethenyl 2-phenylacetate
CID 11264222

Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl) butanoate?
The IUPAC name of (2-phenylacetyl) butanoate (CID 54432060) is (2-phenylacetyl) butanoate.
What is the SMILES notation for (2-phenylacetyl) butanoate?
The canonical SMILES for (2-phenylacetyl) butanoate is CCCC(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of (2-phenylacetyl) butanoate?
The InChIKey is WIDQZWYBQLCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-6-11(13)15-12(14)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of (2-phenylacetyl) butanoate?
(2-phenylacetyl) butanoate has a molecular weight of 206.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl) butanoate is sourced from PubChem (CID 54432060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).