[3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate

C12H14O4 — CID 131876567

IUPAC[3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate
SMILESCC(=O)Oc1cccc(C)c1OCC1CO1
InChIInChI=1S/C12H14O4/c1-8-4-3-5-11(16-9(2)13)12(8)15-7-10-6-14-10/h3-5,10H,6-7H2,1-2H3
InChIKeyHXEKOQACERRADV-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.70
Rot. Bonds4

About [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate

[3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate (PubChem CID 131876567) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate.

Molecular Properties

Compound Name[3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate
PubChem CID131876567
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate
SMILESCC(=O)Oc1cccc(C)c1OCC1CO1
InChIInChI=1S/C12H14O4/c1-8-4-3-5-11(16-9(2)13)12(8)15-7-10-6-14-10/h3-5,10H,6-7H2,1-2H3
InChIKeyHXEKOQACERRADV-UHFFFAOYSA-N
XLogP1.70
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate?
The IUPAC name of [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate (CID 131876567) is [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate.
What is the SMILES notation for [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate?
The canonical SMILES for [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate is CC(=O)Oc1cccc(C)c1OCC1CO1.
What is the InChIKey of [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate?
The InChIKey is HXEKOQACERRADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-4-3-5-11(16-9(2)13)12(8)15-7-10-6-14-10/h3-5,10H,6-7H2,1-2H3.
What are the key properties of [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate?
[3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate has a molecular weight of 222.24 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate is sourced from PubChem (CID 131876567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).