ethyl 3-benzyl-4-oxobutanoate

C13H16O3 — CID 54373110

IUPACethyl 3-benzyl-4-oxobutanoate
SMILESCCOC(=O)CC(C=O)Cc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-16-13(15)9-12(10-14)8-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3
InChIKeyKPXOZPXWVIQVDC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.00
Rot. Bonds6

About ethyl 3-benzyl-4-oxobutanoate

ethyl 3-benzyl-4-oxobutanoate (PubChem CID 54373110) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 3-benzyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-oxobutanoate
PubChem CID54373110
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 3-benzyl-4-oxobutanoate
SMILESCCOC(=O)CC(C=O)Cc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-16-13(15)9-12(10-14)8-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3
InChIKeyKPXOZPXWVIQVDC-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
2-benzyl-4-oxodecanal
CID 166527306
ethyl 2-phenylacetate
CID 7590
ethyl (4S)-4-amino-5-phenylpentanoate
CID 46237823
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl 3-phenylmethoxypentanedioate
CID 73212048
(3R)-3-formyl-4-(4-phenylphenyl)butanoic acid
CID 90334455
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
CID 56929485

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-oxobutanoate?
The IUPAC name of ethyl 3-benzyl-4-oxobutanoate (CID 54373110) is ethyl 3-benzyl-4-oxobutanoate.
What is the SMILES notation for ethyl 3-benzyl-4-oxobutanoate?
The canonical SMILES for ethyl 3-benzyl-4-oxobutanoate is CCOC(=O)CC(C=O)Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-4-oxobutanoate?
The InChIKey is KPXOZPXWVIQVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-16-13(15)9-12(10-14)8-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3.
What are the key properties of ethyl 3-benzyl-4-oxobutanoate?
ethyl 3-benzyl-4-oxobutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-oxobutanoate is sourced from PubChem (CID 54373110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).