5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

C8H10O3 — CID 20979474

IUPAC5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESO=C1OCOC2=C1CCCC2
InChIInChI=1S/C8H10O3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H2
InChIKeyLCESXOBZYIQSPZ-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.35
Rot. Bonds

About 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (PubChem CID 20979474) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
PubChem CID20979474
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESO=C1OCOC2=C1CCCC2
InChIInChI=1S/C8H10O3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H2
InChIKeyLCESXOBZYIQSPZ-UHFFFAOYSA-N
XLogP1.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5H-1,3-Benzodioxin-5-one, 4,6,7,8-tetrahydro-
CID 11116263
2,2-Dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 11344377
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758
2-Methoxycarbonylcyclohexen-1-olate
CID 135047937
2-tert-Butyl-5,6,7,8-tetrahydro-4H-1,3-benzodioxin-4-one
CID 580606
8-Hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 10703823
2,2-dimethyl-6,7-dihydro-5H-1,3-benzodioxine-4,8-dione
CID 10750379
2-Tert-butyl-6-methyl-5-pentyl-1,3-dioxin-4-one
CID 14739291
2-But-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 15317716
2-Methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 15317722
CID 100978217
CID 100978217
methyl 2-methyl-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 101763518

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The IUPAC name of 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (CID 20979474) is 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.
What is the SMILES notation for 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The canonical SMILES for 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is O=C1OCOC2=C1CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The InChIKey is LCESXOBZYIQSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H2.
What are the key properties of 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
5,6,7,8-tetrahydro-1,3-benzodioxin-4-one has a molecular weight of 154.16 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is sourced from PubChem (CID 20979474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).