methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate

C12H14O4 — CID 171792318

IUPACmethyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
SMILESCOC(=O)Cc1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C12H14O4/c1-8-6-9(7-11(13)15-2)4-5-10(8)12(14)16-3/h4-6H,7H2,1-3H3
InChIKeySEIUVSYGKQAJLL-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.50
Rot. Bonds3

About methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate

methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate (PubChem CID 171792318) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
PubChem CID171792318
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
SMILESCOC(=O)Cc1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C12H14O4/c1-8-6-9(7-11(13)15-2)4-5-10(8)12(14)16-3/h4-6H,7H2,1-3H3
InChIKeySEIUVSYGKQAJLL-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
[4-(2-methoxy-2-oxoethyl)-2-methylphenyl]iodanium
CID 142822061
methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate
CID 91881360
methyl 2-methyl-4-(4-oxopentyl)benzoate
CID 11128237
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 2-(4-acetyl-3-fluorophenyl)acetate
CID 121231971
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate
CID 55565421
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate?
The IUPAC name of methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate (CID 171792318) is methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate is COC(=O)Cc1ccc(C(=O)OC)c(C)c1.
What is the InChIKey of methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate?
The InChIKey is SEIUVSYGKQAJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-6-9(7-11(13)15-2)4-5-10(8)12(14)16-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate?
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate has a molecular weight of 222.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate is sourced from PubChem (CID 171792318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).