methyl 4-methyl-3-(2-methylpropanoyl)benzoate

C13H16O3 — CID 83388725

IUPACmethyl 4-methyl-3-(2-methylpropanoyl)benzoate
SMILESCOC(=O)c1ccc(C)c(C(=O)C(C)C)c1
InChIInChI=1S/C13H16O3/c1-8(2)12(14)11-7-10(13(15)16-4)6-5-9(11)3/h5-8H,1-4H3
InChIKeyOMIXUAPZXYKFNI-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.62
Rot. Bonds3

About methyl 4-methyl-3-(2-methylpropanoyl)benzoate

methyl 4-methyl-3-(2-methylpropanoyl)benzoate (PubChem CID 83388725) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-methyl-3-(2-methylpropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(2-methylpropanoyl)benzoate
PubChem CID83388725
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 4-methyl-3-(2-methylpropanoyl)benzoate
SMILESCOC(=O)c1ccc(C)c(C(=O)C(C)C)c1
InChIInChI=1S/C13H16O3/c1-8(2)12(14)11-7-10(13(15)16-4)6-5-9(11)3/h5-8H,1-4H3
InChIKeyOMIXUAPZXYKFNI-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid
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methyl 3-(2-bromoacetyl)-4-methylbenzoate
CID 90021973
methyl 4-[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]oxybenzoate
CID 7965379
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
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dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
CID 75176026
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium
CID 123144098
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(2-methylpropanoyl)benzoate?
The IUPAC name of methyl 4-methyl-3-(2-methylpropanoyl)benzoate (CID 83388725) is methyl 4-methyl-3-(2-methylpropanoyl)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(2-methylpropanoyl)benzoate?
The canonical SMILES for methyl 4-methyl-3-(2-methylpropanoyl)benzoate is COC(=O)c1ccc(C)c(C(=O)C(C)C)c1.
What is the InChIKey of methyl 4-methyl-3-(2-methylpropanoyl)benzoate?
The InChIKey is OMIXUAPZXYKFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8(2)12(14)11-7-10(13(15)16-4)6-5-9(11)3/h5-8H,1-4H3.
What are the key properties of methyl 4-methyl-3-(2-methylpropanoyl)benzoate?
methyl 4-methyl-3-(2-methylpropanoyl)benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(2-methylpropanoyl)benzoate is sourced from PubChem (CID 83388725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).