ethyl 4-(2-methylphenyl)-4-oxobutanoate

C13H16O3 — CID 24727317

IUPACethyl 4-(2-methylphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccccc1C
InChIInChI=1S/C13H16O3/c1-3-16-13(15)9-8-12(14)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeyHPMTULZWQMOMPF-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.52
Rot. Bonds5

About ethyl 4-(2-methylphenyl)-4-oxobutanoate

ethyl 4-(2-methylphenyl)-4-oxobutanoate (PubChem CID 24727317) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 4-(2-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylphenyl)-4-oxobutanoate
PubChem CID24727317
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 4-(2-methylphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccccc1C
InChIInChI=1S/C13H16O3/c1-3-16-13(15)9-8-12(14)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeyHPMTULZWQMOMPF-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate
CID 43801780
ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
CID 79977029
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 110676268
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
ethyl butanoate;phthalic acid
CID 175043682
1-(2-methylphenyl)undecan-1-one
CID 63409592
5-methyl-1-(2-methylphenyl)hexane-1,4-dione
CID 58283906
1-(2-methylphenyl)nonan-1-one
CID 63409672
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-methylphenyl)-4-oxobutanoate (CID 24727317) is ethyl 4-(2-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methylphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methylphenyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccccc1C.
What is the InChIKey of ethyl 4-(2-methylphenyl)-4-oxobutanoate?
The InChIKey is HPMTULZWQMOMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-16-13(15)9-8-12(14)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-(2-methylphenyl)-4-oxobutanoate?
ethyl 4-(2-methylphenyl)-4-oxobutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 24727317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).