[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate

C17H22O5 — CID 163053840

IUPAC[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate
SMILESCC(=O)OCC1(c2ccc(C)cc2OC(=O)CC(C)C)CO1
InChIInChI=1S/C17H22O5/c1-11(2)7-16(19)22-15-8-12(3)5-6-14(15)17(10-21-17)9-20-13(4)18/h5-6,8,11H,7,9-10H2,1-4H3
InChIKeyBNIADVUHYGCPMW-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.74
Rot. Bonds6

About [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate

[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate (PubChem CID 163053840) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate
PubChem CID163053840
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate
SMILESCC(=O)OCC1(c2ccc(C)cc2OC(=O)CC(C)C)CO1
InChIInChI=1S/C17H22O5/c1-11(2)7-16(19)22-15-8-12(3)5-6-14(15)17(10-21-17)9-20-13(4)18/h5-6,8,11H,7,9-10H2,1-4H3
InChIKeyBNIADVUHYGCPMW-UHFFFAOYSA-N
XLogP2.74
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.74
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] 3-methylbutanoate?
The IUPAC name of [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate (CID 163053840) is [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate.
What is the SMILES notation for [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate?
The canonical SMILES for [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate is CC(=O)OCC1(c2ccc(C)cc2OC(=O)CC(C)C)CO1.
What is the InChIKey of [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate?
The InChIKey is BNIADVUHYGCPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-11(2)7-16(19)22-15-8-12(3)5-6-14(15)17(10-21-17)9-20-13(4)18/h5-6,8,11H,7,9-10H2,1-4H3.
What are the key properties of [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate?
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate has a molecular weight of 306.36 g/mol, XLogP of 2.74, 6 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] 3-methylbutanoate is sourced from PubChem (CID 163053840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).