ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate

C14H18O3 — CID 569008

IUPACethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1(C)c1ccccc1
InChIInChI=1S/C14H18O3/c1-4-14(12(15)16-5-2)13(3,17-14)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyMNSJAWVIQMGRPA-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.64
Rot. Bonds4

About ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate

ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate (PubChem CID 569008) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
PubChem CID569008
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1(C)c1ccccc1
InChIInChI=1S/C14H18O3/c1-4-14(12(15)16-5-2)13(3,17-14)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyMNSJAWVIQMGRPA-UHFFFAOYSA-N
XLogP2.64
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.64
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 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate?
The IUPAC name of ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate (CID 569008) is ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate?
The canonical SMILES for ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate is CCOC(=O)C1(CC)OC1(C)c1ccccc1.
What is the InChIKey of ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate?
The InChIKey is MNSJAWVIQMGRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-14(12(15)16-5-2)13(3,17-14)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate?
ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 569008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).