5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine

C9H12O2 — CID 19426250

IUPAC5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine
SMILESCC1=C2OCCOC2=CCC1
InChIInChI=1S/C9H12O2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h4H,2-3,5-6H2,1H3
InChIKeyJDOUBQAXCVTXFE-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.98
Rot. Bonds

About 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine

5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine (PubChem CID 19426250) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine
PubChem CID19426250
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine
SMILESCC1=C2OCCOC2=CCC1
InChIInChI=1S/C9H12O2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h4H,2-3,5-6H2,1H3
InChIKeyJDOUBQAXCVTXFE-UHFFFAOYSA-N
XLogP1.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine?
The IUPAC name of 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine (CID 19426250) is 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine.
What is the SMILES notation for 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine?
The canonical SMILES for 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine is CC1=C2OCCOC2=CCC1.
What is the InChIKey of 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine?
The InChIKey is JDOUBQAXCVTXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h4H,2-3,5-6H2,1H3.
What are the key properties of 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine?
5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine has a molecular weight of 152.19 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,6,7-tetrahydro-1,4-benzodioxine is sourced from PubChem (CID 19426250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).