ethyl 3-oxo-2-phenylpentanoate

C13H16O3 — CID 57306037

IUPACethyl 3-oxo-2-phenylpentanoate
SMILESCCOC(=O)C(C(=O)CC)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-11(14)12(13(15)16-4-2)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
InChIKeyBHZOYDWMQNKDNV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.31
Rot. Bonds5

About ethyl 3-oxo-2-phenylpentanoate

ethyl 3-oxo-2-phenylpentanoate (PubChem CID 57306037) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 3-oxo-2-phenylpentanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-phenylpentanoate
PubChem CID57306037
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 3-oxo-2-phenylpentanoate
SMILESCCOC(=O)C(C(=O)CC)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-11(14)12(13(15)16-4-2)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
InChIKeyBHZOYDWMQNKDNV-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.31
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

diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
CID 10775444
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-phenylpentanoate?
The IUPAC name of ethyl 3-oxo-2-phenylpentanoate (CID 57306037) is ethyl 3-oxo-2-phenylpentanoate.
What is the SMILES notation for ethyl 3-oxo-2-phenylpentanoate?
The canonical SMILES for ethyl 3-oxo-2-phenylpentanoate is CCOC(=O)C(C(=O)CC)c1ccccc1.
What is the InChIKey of ethyl 3-oxo-2-phenylpentanoate?
The InChIKey is BHZOYDWMQNKDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-11(14)12(13(15)16-4-2)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-phenylpentanoate?
ethyl 3-oxo-2-phenylpentanoate has a molecular weight of 220.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-phenylpentanoate is sourced from PubChem (CID 57306037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).