methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate

C13H16O3 — CID 10751401

IUPACmethyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
SMILESCOC(=O)c1ccccc1C(C)(C)C(C)=O
InChIInChI=1S/C13H16O3/c1-9(14)13(2,3)11-8-6-5-7-10(11)12(15)16-4/h5-8H,1-4H3
InChIKeyUWDICWWECYMBFX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds3

About methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate

methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate (PubChem CID 10751401) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
PubChem CID10751401
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
SMILESCOC(=O)c1ccccc1C(C)(C)C(C)=O
InChIInChI=1S/C13H16O3/c1-9(14)13(2,3)11-8-6-5-7-10(11)12(15)16-4/h5-8H,1-4H3
InChIKeyUWDICWWECYMBFX-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-acetylphenyl)-3-methylbutan-2-one
CID 90248723
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2-acetylphenyl)-2-methylpropanoate
CID 10608941
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-acetyloxy-2-methylpropanoyl)benzoate
CID 146010999
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
methyl 2-phosphanylbenzoate
CID 156736008
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate?
The IUPAC name of methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate (CID 10751401) is methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate.
What is the SMILES notation for methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate?
The canonical SMILES for methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate is COC(=O)c1ccccc1C(C)(C)C(C)=O.
What is the InChIKey of methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate?
The InChIKey is UWDICWWECYMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(14)13(2,3)11-8-6-5-7-10(11)12(15)16-4/h5-8H,1-4H3.
What are the key properties of methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate?
methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate is sourced from PubChem (CID 10751401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).