1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone

C9H10O3 — CID 154561296

IUPAC1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)C1=CC=C2OCOC2C1
InChIInChI=1S/C9H10O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-3,9H,4-5H2,1H3
InChIKeyGFBWEIVYSURKDS-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.16
Rot. Bonds1

About 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone

1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone (PubChem CID 154561296) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone
PubChem CID154561296
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)C1=CC=C2OCOC2C1
InChIInChI=1S/C9H10O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-3,9H,4-5H2,1H3
InChIKeyGFBWEIVYSURKDS-UHFFFAOYSA-N
XLogP1.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone (CID 154561296) is 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone is CC(=O)C1=CC=C2OCOC2C1.
What is the InChIKey of 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is GFBWEIVYSURKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-3,9H,4-5H2,1H3.
What are the key properties of 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone?
1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 166.18 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,4-dihydro-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 154561296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).