3,4,4a,5-tetrahydro-1,2-benzodioxine

C8H10O2 — CID 87369437

IUPAC3,4,4a,5-tetrahydro-1,2-benzodioxine
SMILESC1=CCC2CCOOC2=C1
InChIInChI=1S/C8H10O2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-2,4,7H,3,5-6H2
InChIKeyPACHNRJINAWOOL-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.80
Rot. Bonds

About 3,4,4a,5-tetrahydro-1,2-benzodioxine

3,4,4a,5-tetrahydro-1,2-benzodioxine (PubChem CID 87369437) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-1,2-benzodioxine.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-1,2-benzodioxine
PubChem CID87369437
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3,4,4a,5-tetrahydro-1,2-benzodioxine
SMILESC1=CCC2CCOOC2=C1
InChIInChI=1S/C8H10O2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-2,4,7H,3,5-6H2
InChIKeyPACHNRJINAWOOL-UHFFFAOYSA-N
XLogP1.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-1,2-benzodioxine?
The IUPAC name of 3,4,4a,5-tetrahydro-1,2-benzodioxine (CID 87369437) is 3,4,4a,5-tetrahydro-1,2-benzodioxine.
What is the SMILES notation for 3,4,4a,5-tetrahydro-1,2-benzodioxine?
The canonical SMILES for 3,4,4a,5-tetrahydro-1,2-benzodioxine is C1=CCC2CCOOC2=C1.
What is the InChIKey of 3,4,4a,5-tetrahydro-1,2-benzodioxine?
The InChIKey is PACHNRJINAWOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-2,4,7H,3,5-6H2.
What are the key properties of 3,4,4a,5-tetrahydro-1,2-benzodioxine?
3,4,4a,5-tetrahydro-1,2-benzodioxine has a molecular weight of 138.17 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-1,2-benzodioxine is sourced from PubChem (CID 87369437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).