ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate

C16H22O3 — CID 64990371

IUPACethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate
SMILESCCOC(=O)CCC(=O)Cc1cc(C)c(C)cc1C
InChIInChI=1S/C16H22O3/c1-5-19-16(18)7-6-15(17)10-14-9-12(3)11(2)8-13(14)4/h8-9H,5-7,10H2,1-4H3
InChIKeyIYHVNQOTCXQAHX-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.07
Rot. Bonds6

About ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate

ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate (PubChem CID 64990371) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate
PubChem CID64990371
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate
SMILESCCOC(=O)CCC(=O)Cc1cc(C)c(C)cc1C
InChIInChI=1S/C16H22O3/c1-5-19-16(18)7-6-15(17)10-14-9-12(3)11(2)8-13(14)4/h8-9H,5-7,10H2,1-4H3
InChIKeyIYHVNQOTCXQAHX-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate
CID 158022977
ethyl 3-(4-hydroxy-2,5-dimethylphenyl)propanoate
CID 58566683
ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate
CID 24727732
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate
CID 91605979
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate
CID 114733054
ethyl 4-(4-ethoxy-2,5-dimethylphenyl)butanoate
CID 82350381
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 2-(4-fluoro-5-methoxy-2-methylphenyl)acetate
CID 171008387
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate?
The IUPAC name of ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate (CID 64990371) is ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate.
What is the SMILES notation for ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate?
The canonical SMILES for ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate is CCOC(=O)CCC(=O)Cc1cc(C)c(C)cc1C.
What is the InChIKey of ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate?
The InChIKey is IYHVNQOTCXQAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-19-16(18)7-6-15(17)10-14-9-12(3)11(2)8-13(14)4/h8-9H,5-7,10H2,1-4H3.
What are the key properties of ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate?
ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate has a molecular weight of 262.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate is sourced from PubChem (CID 64990371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).