ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

C13H16O3 — CID 5362581

IUPACethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)c1ccc(C)cc1
InChIInChI=1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyRJQNJKOCFCXTHZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds3

About ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate (PubChem CID 5362581) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate
PubChem CID5362581
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)c1ccc(C)cc1
InChIInChI=1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyRJQNJKOCFCXTHZ-UHFFFAOYSA-N
XLogP2.17
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate (CID 5362581) is ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate is CCOC(=O)C1OC1(C)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate?
The InChIKey is RJQNJKOCFCXTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate?
ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 5362581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).