5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole

C13H12O4 — CID 10681062

IUPAC5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole
SMILESC#CCOC(c1ccc2c(c1)OCO2)C1CO1
InChIInChI=1S/C13H12O4/c1-2-5-14-13(12-7-15-12)9-3-4-10-11(6-9)17-8-16-10/h1,3-4,6,12-13H,5,7-8H2
InChIKeyWUJJPFVOXCEONI-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.50
Rot. Bonds4

About 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole

5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole (PubChem CID 10681062) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole
PubChem CID10681062
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole
SMILESC#CCOC(c1ccc2c(c1)OCO2)C1CO1
InChIInChI=1S/C13H12O4/c1-2-5-14-13(12-7-15-12)9-3-4-10-11(6-9)17-8-16-10/h1,3-4,6,12-13H,5,7-8H2
InChIKeyWUJJPFVOXCEONI-UHFFFAOYSA-N
XLogP1.50
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole?
The IUPAC name of 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole (CID 10681062) is 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole is C#CCOC(c1ccc2c(c1)OCO2)C1CO1.
What is the InChIKey of 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole?
The InChIKey is WUJJPFVOXCEONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-5-14-13(12-7-15-12)9-3-4-10-11(6-9)17-8-16-10/h1,3-4,6,12-13H,5,7-8H2.
What are the key properties of 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole?
5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole has a molecular weight of 232.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole is sourced from PubChem (CID 10681062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).