ethyl 2-benzyl-2-hydroxy-3-oxobutanoate

C13H16O4 — CID 10998987

IUPACethyl 2-benzyl-2-hydroxy-3-oxobutanoate
SMILESCCOC(=O)C(O)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H16O4/c1-3-17-12(15)13(16,10(2)14)9-11-7-5-4-6-8-11/h4-8,16H,3,9H2,1-2H3
InChIKeyZFOOVIPKVZUJBA-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.11
Rot. Bonds5

About ethyl 2-benzyl-2-hydroxy-3-oxobutanoate

ethyl 2-benzyl-2-hydroxy-3-oxobutanoate (PubChem CID 10998987) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-benzyl-2-hydroxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-hydroxy-3-oxobutanoate
PubChem CID10998987
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-benzyl-2-hydroxy-3-oxobutanoate
SMILESCCOC(=O)C(O)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H16O4/c1-3-17-12(15)13(16,10(2)14)9-11-7-5-4-6-8-11/h4-8,16H,3,9H2,1-2H3
InChIKeyZFOOVIPKVZUJBA-UHFFFAOYSA-N
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-benzyl-2-hydroxy-3-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-hydroxy-3-oxobutanoate?
The IUPAC name of ethyl 2-benzyl-2-hydroxy-3-oxobutanoate (CID 10998987) is ethyl 2-benzyl-2-hydroxy-3-oxobutanoate.
What is the SMILES notation for ethyl 2-benzyl-2-hydroxy-3-oxobutanoate?
The canonical SMILES for ethyl 2-benzyl-2-hydroxy-3-oxobutanoate is CCOC(=O)C(O)(Cc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 2-benzyl-2-hydroxy-3-oxobutanoate?
The InChIKey is ZFOOVIPKVZUJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-17-12(15)13(16,10(2)14)9-11-7-5-4-6-8-11/h4-8,16H,3,9H2,1-2H3.
What are the key properties of ethyl 2-benzyl-2-hydroxy-3-oxobutanoate?
ethyl 2-benzyl-2-hydroxy-3-oxobutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-hydroxy-3-oxobutanoate is sourced from PubChem (CID 10998987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).