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

C13H16O3 — CID 23083549

IUPACmethyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate
SMILESCCC1OC1(C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C13H16O3/c1-4-11-13(16-11,12(14)15-3)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyZKWOUQYEABDMHU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds3

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

methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate (PubChem CID 23083549) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate
PubChem CID23083549
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate
SMILESCCC1OC1(C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C13H16O3/c1-4-11-13(16-11,12(14)15-3)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyZKWOUQYEABDMHU-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 methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate (CID 23083549) is methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate is CCC1OC1(C(=O)OC)c1ccc(C)cc1.
What is the InChIKey of methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate?
The InChIKey is ZKWOUQYEABDMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-11-13(16-11,12(14)15-3)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3.
What are the key properties of methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate?
methyl 3-ethyl-2-(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 methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 23083549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).