ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate

C15H20O3 — CID 101353023

IUPACethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)C(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-5-18-14(17)15(3,4)11(2)13(16)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3
InChIKeyWAPPUGQRHNUTGL-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate

ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate (PubChem CID 101353023) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
PubChem CID101353023
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)C(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-5-18-14(17)15(3,4)11(2)13(16)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3
InChIKeyWAPPUGQRHNUTGL-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
anthracene;ethane;ethyl 2,2,3-trimethylbutanoate
CID 164954844
3-amino-3-ethoxycarbonyl-2-methyl-5-oxo-5-phenylpentanoic acid
CID 70358131
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62396996

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate (CID 101353023) is ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate is CCOC(=O)C(C)(C)C(C)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate?
The InChIKey is WAPPUGQRHNUTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-18-14(17)15(3,4)11(2)13(16)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate?
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 101353023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).