[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate

C18H24O5 — CID 11472669

IUPAC[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
SMILESCc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1
InChIInChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3
InChIKeyOLARKEMZPWGFJU-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.98
Rot. Bonds6

About [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate

[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate (PubChem CID 11472669) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
PubChem CID11472669
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
SMILESCc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1
InChIInChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3
InChIKeyOLARKEMZPWGFJU-UHFFFAOYSA-N
XLogP2.98
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.98
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-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate (CID 11472669) is [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate is Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1.
What is the InChIKey of [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
The InChIKey is OLARKEMZPWGFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate has a molecular weight of 320.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 11472669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).