6,8-diethyl-1,3-benzodioxin-4-one

C12H14O3 — CID 59104761

IUPAC6,8-diethyl-1,3-benzodioxin-4-one
SMILESCCc1cc(CC)c2c(c1)C(=O)OCO2
InChIInChI=1S/C12H14O3/c1-3-8-5-9(4-2)11-10(6-8)12(13)15-7-14-11/h5-6H,3-4,7H2,1-2H3
InChIKeyJPBDASJQVFCONH-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.32
Rot. Bonds2

About 6,8-diethyl-1,3-benzodioxin-4-one

6,8-diethyl-1,3-benzodioxin-4-one (PubChem CID 59104761) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 6,8-diethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name6,8-diethyl-1,3-benzodioxin-4-one
PubChem CID59104761
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name6,8-diethyl-1,3-benzodioxin-4-one
SMILESCCc1cc(CC)c2c(c1)C(=O)OCO2
InChIInChI=1S/C12H14O3/c1-3-8-5-9(4-2)11-10(6-8)12(13)15-7-14-11/h5-6H,3-4,7H2,1-2H3
InChIKeyJPBDASJQVFCONH-UHFFFAOYSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-diethyl-1,3-benzodioxin-4-one?
The IUPAC name of 6,8-diethyl-1,3-benzodioxin-4-one (CID 59104761) is 6,8-diethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 6,8-diethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 6,8-diethyl-1,3-benzodioxin-4-one is CCc1cc(CC)c2c(c1)C(=O)OCO2.
What is the InChIKey of 6,8-diethyl-1,3-benzodioxin-4-one?
The InChIKey is JPBDASJQVFCONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-8-5-9(4-2)11-10(6-8)12(13)15-7-14-11/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 6,8-diethyl-1,3-benzodioxin-4-one?
6,8-diethyl-1,3-benzodioxin-4-one has a molecular weight of 206.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-diethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 59104761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).