methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate

C14H18O3 — CID 66436303

IUPACmethyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate
SMILESCCc1ccc(C2(C)OC2(C)C(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-5-10-6-8-11(9-7-10)13(2)14(3,17-13)12(15)16-4/h6-9H,5H2,1-4H3
InChIKeyHIGNEMVZUGSGHR-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.43
Rot. Bonds3

About methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate

methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 66436303) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate
PubChem CID66436303
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate
SMILESCCc1ccc(C2(C)OC2(C)C(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-5-10-6-8-11(9-7-10)13(2)14(3,17-13)12(15)16-4/h6-9H,5H2,1-4H3
InChIKeyHIGNEMVZUGSGHR-UHFFFAOYSA-N
XLogP2.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.43
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-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate (CID 66436303) is methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate is CCc1ccc(C2(C)OC2(C)C(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is HIGNEMVZUGSGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-10-6-8-11(9-7-10)13(2)14(3,17-13)12(15)16-4/h6-9H,5H2,1-4H3.
What are the key properties of methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate?
methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 66436303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).