methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate

C13H16O4 — CID 103466339

IUPACmethyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
SMILESCOCC1(c2ccccc2)OC1(C)C(=O)OC
InChIInChI=1S/C13H16O4/c1-12(11(14)16-3)13(17-12,9-15-2)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPMHWJBDUQZZHNE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.49
Rot. Bonds4

About methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate

methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate (PubChem CID 103466339) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
PubChem CID103466339
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
SMILESCOCC1(c2ccccc2)OC1(C)C(=O)OC
InChIInChI=1S/C13H16O4/c1-12(11(14)16-3)13(17-12,9-15-2)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPMHWJBDUQZZHNE-UHFFFAOYSA-N
XLogP1.49
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate?
The IUPAC name of methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate (CID 103466339) is methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate is COCC1(c2ccccc2)OC1(C)C(=O)OC.
What is the InChIKey of methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate?
The InChIKey is PMHWJBDUQZZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-12(11(14)16-3)13(17-12,9-15-2)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate?
methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 103466339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).