4a-ethyl-1,4-benzodioxine-3,7-dione

C10H10O4 — CID 11344557

IUPAC4a-ethyl-1,4-benzodioxine-3,7-dione
SMILESCCC12C=CC(=O)C=C1OCC(=O)O2
InChIInChI=1S/C10H10O4/c1-2-10-4-3-7(11)5-8(10)13-6-9(12)14-10/h3-5H,2,6H2,1H3
InChIKeyGMBNIHQIWXRVFA-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.73
Rot. Bonds1

About 4a-ethyl-1,4-benzodioxine-3,7-dione

4a-ethyl-1,4-benzodioxine-3,7-dione (PubChem CID 11344557) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4a-ethyl-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name4a-ethyl-1,4-benzodioxine-3,7-dione
PubChem CID11344557
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name4a-ethyl-1,4-benzodioxine-3,7-dione
SMILESCCC12C=CC(=O)C=C1OCC(=O)O2
InChIInChI=1S/C10H10O4/c1-2-10-4-3-7(11)5-8(10)13-6-9(12)14-10/h3-5H,2,6H2,1H3
InChIKeyGMBNIHQIWXRVFA-UHFFFAOYSA-N
XLogP0.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4a-ethyl-1,4-benzodioxine-3,7-dione?
The IUPAC name of 4a-ethyl-1,4-benzodioxine-3,7-dione (CID 11344557) is 4a-ethyl-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for 4a-ethyl-1,4-benzodioxine-3,7-dione?
The canonical SMILES for 4a-ethyl-1,4-benzodioxine-3,7-dione is CCC12C=CC(=O)C=C1OCC(=O)O2.
What is the InChIKey of 4a-ethyl-1,4-benzodioxine-3,7-dione?
The InChIKey is GMBNIHQIWXRVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-2-10-4-3-7(11)5-8(10)13-6-9(12)14-10/h3-5H,2,6H2,1H3.
What are the key properties of 4a-ethyl-1,4-benzodioxine-3,7-dione?
4a-ethyl-1,4-benzodioxine-3,7-dione has a molecular weight of 194.19 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-ethyl-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 11344557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).