ethyl 2-methyl-6-(2-oxopropyl)benzoate

C13H16O3 — CID 134632319

IUPACethyl 2-methyl-6-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1c(C)cccc1CC(C)=O
InChIInChI=1S/C13H16O3/c1-4-16-13(15)12-9(2)6-5-7-11(12)8-10(3)14/h5-7H,4,8H2,1-3H3
InChIKeyAVCHOEOJPOJSDG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2-methyl-6-(2-oxopropyl)benzoate

ethyl 2-methyl-6-(2-oxopropyl)benzoate (PubChem CID 134632319) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 2-methyl-6-(2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-6-(2-oxopropyl)benzoate
PubChem CID134632319
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 2-methyl-6-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1c(C)cccc1CC(C)=O
InChIInChI=1S/C13H16O3/c1-4-16-13(15)12-9(2)6-5-7-11(12)8-10(3)14/h5-7H,4,8H2,1-3H3
InChIKeyAVCHOEOJPOJSDG-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
CID 134649222
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 2-(2-hydroxyethoxy)-6-methylbenzoate
CID 10585223
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-(2-oxopropyl)benzoate?
The IUPAC name of ethyl 2-methyl-6-(2-oxopropyl)benzoate (CID 134632319) is ethyl 2-methyl-6-(2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 2-methyl-6-(2-oxopropyl)benzoate?
The canonical SMILES for ethyl 2-methyl-6-(2-oxopropyl)benzoate is CCOC(=O)c1c(C)cccc1CC(C)=O.
What is the InChIKey of ethyl 2-methyl-6-(2-oxopropyl)benzoate?
The InChIKey is AVCHOEOJPOJSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-16-13(15)12-9(2)6-5-7-11(12)8-10(3)14/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-methyl-6-(2-oxopropyl)benzoate?
ethyl 2-methyl-6-(2-oxopropyl)benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-(2-oxopropyl)benzoate is sourced from PubChem (CID 134632319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).