ethane;ethyl 2-benzyl-3-oxopropanoate

C14H20O3 — CID 91521387

IUPACethane;ethyl 2-benzyl-3-oxopropanoate
SMILESCC.CCOC(=O)C(C=O)Cc1ccccc1
InChIInChI=1S/C12H14O3.C2H6/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10;1-2/h3-7,9,11H,2,8H2,1H3;1-2H3
InChIKeyQBJYFOSGUNCQEK-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.63
Rot. Bonds5

About ethane;ethyl 2-benzyl-3-oxopropanoate

ethane;ethyl 2-benzyl-3-oxopropanoate (PubChem CID 91521387) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethane;ethyl 2-benzyl-3-oxopropanoate.

Molecular Properties

Compound Nameethane;ethyl 2-benzyl-3-oxopropanoate
PubChem CID91521387
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethane;ethyl 2-benzyl-3-oxopropanoate
SMILESCC.CCOC(=O)C(C=O)Cc1ccccc1
InChIInChI=1S/C12H14O3.C2H6/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10;1-2/h3-7,9,11H,2,8H2,1H3;1-2H3
InChIKeyQBJYFOSGUNCQEK-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;ethyl 2-benzyl-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
benzyl 2-formylpentanoate
CID 173416593
ethyl 2-benzyl-3-sulfonylpropanoate;guanidine
CID 86751650
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-benzyl-3-oxo-4-propylheptanal
CID 173408387
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-benzyl-3-oxopropanoate?
The IUPAC name of ethane;ethyl 2-benzyl-3-oxopropanoate (CID 91521387) is ethane;ethyl 2-benzyl-3-oxopropanoate.
What is the SMILES notation for ethane;ethyl 2-benzyl-3-oxopropanoate?
The canonical SMILES for ethane;ethyl 2-benzyl-3-oxopropanoate is CC.CCOC(=O)C(C=O)Cc1ccccc1.
What is the InChIKey of ethane;ethyl 2-benzyl-3-oxopropanoate?
The InChIKey is QBJYFOSGUNCQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C2H6/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10;1-2/h3-7,9,11H,2,8H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-benzyl-3-oxopropanoate?
ethane;ethyl 2-benzyl-3-oxopropanoate has a molecular weight of 236.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-benzyl-3-oxopropanoate is sourced from PubChem (CID 91521387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).