ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate

C16H22O3 — CID 24727732

IUPACethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate
SMILESCCOC(=O)CCC(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H22O3/c1-6-19-15(18)8-7-14(17)16-12(4)10(2)9-11(3)13(16)5/h9H,6-8H2,1-5H3
InChIKeyDJJXGESNOSHMBV-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.45
Rot. Bonds5

About ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate

ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate (PubChem CID 24727732) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate
PubChem CID24727732
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate
SMILESCCOC(=O)CCC(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H22O3/c1-6-19-15(18)8-7-14(17)16-12(4)10(2)9-11(3)13(16)5/h9H,6-8H2,1-5H3
InChIKeyDJJXGESNOSHMBV-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate
CID 64990371
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552629
2-(diethylamino)-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 82051364
3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116915587
N-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanamide
CID 94273911
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
diethyl 4-ethylideneheptanedioate
CID 52912519
3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal
CID 82469980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate (CID 24727732) is ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate is CCOC(=O)CCC(=O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate?
The InChIKey is DJJXGESNOSHMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-6-19-15(18)8-7-14(17)16-12(4)10(2)9-11(3)13(16)5/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate?
ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate has a molecular weight of 262.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate is sourced from PubChem (CID 24727732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).