ethyl 2,2-dibenzyl-3-oxobutanoate

C20H22O3 — CID 521112

IUPACethyl 2,2-dibenzyl-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C20H22O3/c1-3-23-19(22)20(16(2)21,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyGAEGCFQREIOAKQ-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.61
Rot. Bonds7

About ethyl 2,2-dibenzyl-3-oxobutanoate

ethyl 2,2-dibenzyl-3-oxobutanoate (PubChem CID 521112) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 2,2-dibenzyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-dibenzyl-3-oxobutanoate
PubChem CID521112
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl 2,2-dibenzyl-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C20H22O3/c1-3-23-19(22)20(16(2)21,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyGAEGCFQREIOAKQ-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.61
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

Phenethyl phenylacetate
CID 7601
Ethyl benzoylacetate
CID 7170
Ethyl 3-phenylpropionate
CID 16237
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Phenethyl decanoate
CID 112733
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Benzenepropanoic acid, 3-phenylpropyl ester
CID 108879
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dibenzyl-3-oxobutanoate?
The IUPAC name of ethyl 2,2-dibenzyl-3-oxobutanoate (CID 521112) is ethyl 2,2-dibenzyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-dibenzyl-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-dibenzyl-3-oxobutanoate is CCOC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 2,2-dibenzyl-3-oxobutanoate?
The InChIKey is GAEGCFQREIOAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-3-23-19(22)20(16(2)21,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2,2-dibenzyl-3-oxobutanoate?
ethyl 2,2-dibenzyl-3-oxobutanoate has a molecular weight of 310.39 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dibenzyl-3-oxobutanoate is sourced from PubChem (CID 521112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).