tert-butyl 2-benzyl-3-oxobutanoate

C15H20O3 — CID 11770774

IUPACtert-butyl 2-benzyl-3-oxobutanoate
SMILESCC(=O)C(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20O3/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyAYIKXYLCFDRJRR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl 2-benzyl-3-oxobutanoate

tert-butyl 2-benzyl-3-oxobutanoate (PubChem CID 11770774) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl 2-benzyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-3-oxobutanoate
PubChem CID11770774
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 2-benzyl-3-oxobutanoate
SMILESCC(=O)C(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20O3/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyAYIKXYLCFDRJRR-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.78
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 hexanoate
CID 61384
Ethyl benzoylacetate
CID 7170
1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Dimethyl benzyl carbinyl acetate
CID 9024
Ethyl 4-phenylbutanoate
CID 61452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-3-oxobutanoate?
The IUPAC name of tert-butyl 2-benzyl-3-oxobutanoate (CID 11770774) is tert-butyl 2-benzyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-benzyl-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-benzyl-3-oxobutanoate is CC(=O)C(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-3-oxobutanoate?
The InChIKey is AYIKXYLCFDRJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3.
What are the key properties of tert-butyl 2-benzyl-3-oxobutanoate?
tert-butyl 2-benzyl-3-oxobutanoate has a molecular weight of 248.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-3-oxobutanoate is sourced from PubChem (CID 11770774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).