methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate

C12H14O4 — CID 59212520

IUPACmethyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
SMILESCOC(=O)Cc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C12H14O4/c1-8-4-5-9(12(14)16-3)6-10(8)7-11(13)15-2/h4-6H,7H2,1-3H3
InChIKeyPMUFLBVNRYJHDH-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.50
Rot. Bonds3

About methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate

methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate (PubChem CID 59212520) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
PubChem CID59212520
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
SMILESCOC(=O)Cc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C12H14O4/c1-8-4-5-9(12(14)16-3)6-10(8)7-11(13)15-2/h4-6H,7H2,1-3H3
InChIKeyPMUFLBVNRYJHDH-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 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
methyl 4-methyl-3-pentylbenzoate
CID 142303739
methyl 2-(5-methoxy-2-methylphenyl)acetate
CID 170997183
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
methyl 2-(5-hydrazinyl-2-methylphenyl)acetate
CID 130777805
methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate
CID 55565421
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate?
The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate (CID 59212520) is methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate is COC(=O)Cc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate?
The InChIKey is PMUFLBVNRYJHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-4-5-9(12(14)16-3)6-10(8)7-11(13)15-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate?
methyl 3-(2-methoxy-2-oxoethyl)-4-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 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate is sourced from PubChem (CID 59212520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).