ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate

C16H22O3 — CID 83048631

IUPACethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate
SMILESCCCC1(C(=O)OCC)OC1(C)c1ccccc1C
InChIInChI=1S/C16H22O3/c1-5-11-16(14(17)18-6-2)15(4,19-16)13-10-8-7-9-12(13)3/h7-10H,5-6,11H2,1-4H3
InChIKeyZLYNVECFHJAIBX-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.34
Rot. Bonds5

About ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate

ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate (PubChem CID 83048631) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate
PubChem CID83048631
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate
SMILESCCCC1(C(=O)OCC)OC1(C)c1ccccc1C
InChIInChI=1S/C16H22O3/c1-5-11-16(14(17)18-6-2)15(4,19-16)13-10-8-7-9-12(13)3/h7-10H,5-6,11H2,1-4H3
InChIKeyZLYNVECFHJAIBX-UHFFFAOYSA-N
XLogP3.34
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.34
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-(2-methylphenyl)-2-propyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate (CID 83048631) is ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate is CCCC1(C(=O)OCC)OC1(C)c1ccccc1C.
What is the InChIKey of ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate?
The InChIKey is ZLYNVECFHJAIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-11-16(14(17)18-6-2)15(4,19-16)13-10-8-7-9-12(13)3/h7-10H,5-6,11H2,1-4H3.
What are the key properties of ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate?
ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-(2-methylphenyl)-2-propyloxirane-2-carboxylate is sourced from PubChem (CID 83048631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).