(3-ethyloxiran-2-yl) 2-methylbenzoate

C12H14O3 — CID 174899248

IUPAC(3-ethyloxiran-2-yl) 2-methylbenzoate
SMILESCCC1OC1OC(=O)c1ccccc1C
InChIInChI=1S/C12H14O3/c1-3-10-12(14-10)15-11(13)9-7-5-4-6-8(9)2/h4-7,10,12H,3H2,1-2H3
InChIKeyUDEWILSDHKNAHZ-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.29
Rot. Bonds3

About (3-ethyloxiran-2-yl) 2-methylbenzoate

(3-ethyloxiran-2-yl) 2-methylbenzoate (PubChem CID 174899248) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3-ethyloxiran-2-yl) 2-methylbenzoate.

Molecular Properties

Compound Name(3-ethyloxiran-2-yl) 2-methylbenzoate
PubChem CID174899248
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3-ethyloxiran-2-yl) 2-methylbenzoate
SMILESCCC1OC1OC(=O)c1ccccc1C
InChIInChI=1S/C12H14O3/c1-3-10-12(14-10)15-11(13)9-7-5-4-6-8(9)2/h4-7,10,12H,3H2,1-2H3
InChIKeyUDEWILSDHKNAHZ-UHFFFAOYSA-N
XLogP2.29
TPSA38.83 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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylbenzoyl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbenzoate
CID 53319656
bromo 2-methylbenzoate
CID 67185739
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
2-ethyl-2-methoxy-1-(2-methylphenyl)butan-1-one
CID 116747572
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304
[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
CID 125480085
propyl 2-methylbenzoate
CID 23432654
[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl] 2-methylbenzoate
CID 67432504
trimethylsilyl 2-methylbenzoate
CID 577266
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxiran-2-yl) 2-methylbenzoate?
The IUPAC name of (3-ethyloxiran-2-yl) 2-methylbenzoate (CID 174899248) is (3-ethyloxiran-2-yl) 2-methylbenzoate.
What is the SMILES notation for (3-ethyloxiran-2-yl) 2-methylbenzoate?
The canonical SMILES for (3-ethyloxiran-2-yl) 2-methylbenzoate is CCC1OC1OC(=O)c1ccccc1C.
What is the InChIKey of (3-ethyloxiran-2-yl) 2-methylbenzoate?
The InChIKey is UDEWILSDHKNAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-10-12(14-10)15-11(13)9-7-5-4-6-8(9)2/h4-7,10,12H,3H2,1-2H3.
What are the key properties of (3-ethyloxiran-2-yl) 2-methylbenzoate?
(3-ethyloxiran-2-yl) 2-methylbenzoate has a molecular weight of 206.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxiran-2-yl) 2-methylbenzoate is sourced from PubChem (CID 174899248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).