methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate

C14H18O3 — CID 22922977

IUPACmethyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1C(=O)C(C)(C)C
InChIInChI=1S/C14H18O3/c1-9-7-6-8-10(13(16)17-5)11(9)12(15)14(2,3)4/h6-8H,1-5H3
InChIKeyLHOABYZENAIMNJ-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.01
Rot. Bonds2

About methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate

methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate (PubChem CID 22922977) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
PubChem CID22922977
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1C(=O)C(C)(C)C
InChIInChI=1S/C14H18O3/c1-9-7-6-8-10(13(16)17-5)11(9)12(15)14(2,3)4/h6-8H,1-5H3
InChIKeyLHOABYZENAIMNJ-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
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methyl 2-methylbenzoate;1,1,1-trifluoroethane
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methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028
ethane;methane;methyl 2-methylbenzoate
CID 168902289
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
magnesium;2,3-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 175550804
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
CID 88887659
CID 88887659
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate?
The IUPAC name of methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate (CID 22922977) is methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate is COC(=O)c1cccc(C)c1C(=O)C(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate?
The InChIKey is LHOABYZENAIMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-7-6-8-10(13(16)17-5)11(9)12(15)14(2,3)4/h6-8H,1-5H3.
What are the key properties of methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate?
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate has a molecular weight of 234.29 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate is sourced from PubChem (CID 22922977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).