methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate

C14H18O4 — CID 66437616

IUPACmethyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
SMILESCCC1(c2ccc(OC)cc2)OC1(C)C(=O)OC
InChIInChI=1S/C14H18O4/c1-5-14(13(2,18-14)12(15)17-4)10-6-8-11(16-3)9-7-10/h6-9H,5H2,1-4H3
InChIKeySCGFHTQMNGXYCW-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.26
Rot. Bonds4

About methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate

methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate (PubChem CID 66437616) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
PubChem CID66437616
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
SMILESCCC1(c2ccc(OC)cc2)OC1(C)C(=O)OC
InChIInChI=1S/C14H18O4/c1-5-14(13(2,18-14)12(15)17-4)10-6-8-11(16-3)9-7-10/h6-9H,5H2,1-4H3
InChIKeySCGFHTQMNGXYCW-UHFFFAOYSA-N
XLogP2.26
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.26
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-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate?
The IUPAC name of methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate (CID 66437616) is methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate is CCC1(c2ccc(OC)cc2)OC1(C)C(=O)OC.
What is the InChIKey of methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate?
The InChIKey is SCGFHTQMNGXYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-14(13(2,18-14)12(15)17-4)10-6-8-11(16-3)9-7-10/h6-9H,5H2,1-4H3.
What are the key properties of methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate?
methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 66437616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).