1,3-benzodioxol-5-ylmethyl acetate

C10H10O4 — CID 9473

IUPAC1,3-benzodioxol-5-ylmethyl acetate
SMILESCC(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3
InChIKeyPFWYHTORQZAGCA-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.48
Rot. Bonds2

About 1,3-benzodioxol-5-ylmethyl acetate

1,3-benzodioxol-5-ylmethyl acetate (PubChem CID 9473) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl acetate
PubChem CID9473
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name1,3-benzodioxol-5-ylmethyl acetate
SMILESCC(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3
InChIKeyPFWYHTORQZAGCA-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl acetate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl acetate (CID 9473) is 1,3-benzodioxol-5-ylmethyl acetate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl acetate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl acetate is CC(=O)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl acetate?
The InChIKey is PFWYHTORQZAGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl acetate?
1,3-benzodioxol-5-ylmethyl acetate has a molecular weight of 194.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl acetate is sourced from PubChem (CID 9473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).