[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate

C16H20O5 — CID 14427473

IUPAC[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
SMILESCC(=O)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1
InChIInChI=1S/C16H20O5/c1-10(2)15(18)21-14-7-11(3)5-6-13(14)16(9-20-16)8-19-12(4)17/h5-7,10H,8-9H2,1-4H3
InChIKeyJWLHEYGRDDWKPL-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.35
Rot. Bonds5

About [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate

[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate (PubChem CID 14427473) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
PubChem CID14427473
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
SMILESCC(=O)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1
InChIInChI=1S/C16H20O5/c1-10(2)15(18)21-14-7-11(3)5-6-13(14)16(9-20-16)8-19-12(4)17/h5-7,10H,8-9H2,1-4H3
InChIKeyJWLHEYGRDDWKPL-UHFFFAOYSA-N
XLogP2.35
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
The IUPAC name of [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate (CID 14427473) is [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
The canonical SMILES for [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate is CC(=O)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1.
What is the InChIKey of [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
The InChIKey is JWLHEYGRDDWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-10(2)15(18)21-14-7-11(3)5-6-13(14)16(9-20-16)8-19-12(4)17/h5-7,10H,8-9H2,1-4H3.
What are the key properties of [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate?
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate has a molecular weight of 292.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate is sourced from PubChem (CID 14427473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).