[2-(2,6-dimethylphenyl)-2-oxoethyl] acetate

C12H14O3 — CID 146006483

IUPAC[2-(2,6-dimethylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1c(C)cccc1C
InChIInChI=1S/C12H14O3/c1-8-5-4-6-9(2)12(8)11(14)7-15-10(3)13/h4-6H,7H2,1-3H3
InChIKeyDKBOFIBROLDFEW-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.05
Rot. Bonds3

About [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate

[2-(2,6-dimethylphenyl)-2-oxoethyl] acetate (PubChem CID 146006483) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(2,6-dimethylphenyl)-2-oxoethyl] acetate
PubChem CID146006483
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[2-(2,6-dimethylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1c(C)cccc1C
InChIInChI=1S/C12H14O3/c1-8-5-4-6-9(2)12(8)11(14)7-15-10(3)13/h4-6H,7H2,1-3H3
InChIKeyDKBOFIBROLDFEW-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate?
The IUPAC name of [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate (CID 146006483) is [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate is CC(=O)OCC(=O)c1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate?
The InChIKey is DKBOFIBROLDFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-5-4-6-9(2)12(8)11(14)7-15-10(3)13/h4-6H,7H2,1-3H3.
What are the key properties of [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate?
[2-(2,6-dimethylphenyl)-2-oxoethyl] acetate has a molecular weight of 206.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylphenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 146006483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).