(5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate

C11H14O5 — CID 67603139

IUPAC(5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate
SMILESCCOC1(OC(C)=O)C=CC2=C(C1)OCO2
InChIInChI=1S/C11H14O5/c1-3-15-11(16-8(2)12)5-4-9-10(6-11)14-7-13-9/h4-5H,3,6-7H2,1-2H3
InChIKeyDLUMXCWVIIDULW-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.46
Rot. Bonds3

About (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate

(5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate (PubChem CID 67603139) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate.

Molecular Properties

Compound Name(5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate
PubChem CID67603139
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate
SMILESCCOC1(OC(C)=O)C=CC2=C(C1)OCO2
InChIInChI=1S/C11H14O5/c1-3-15-11(16-8(2)12)5-4-9-10(6-11)14-7-13-9/h4-5H,3,6-7H2,1-2H3
InChIKeyDLUMXCWVIIDULW-UHFFFAOYSA-N
XLogP1.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate?
The IUPAC name of (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate (CID 67603139) is (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate.
What is the SMILES notation for (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate?
The canonical SMILES for (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate is CCOC1(OC(C)=O)C=CC2=C(C1)OCO2.
What is the InChIKey of (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate?
The InChIKey is DLUMXCWVIIDULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-15-11(16-8(2)12)5-4-9-10(6-11)14-7-13-9/h4-5H,3,6-7H2,1-2H3.
What are the key properties of (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate?
(5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate has a molecular weight of 226.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-4H-1,3-benzodioxol-5-yl) acetate is sourced from PubChem (CID 67603139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).