3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine

C9H12O2 — CID 88974901

IUPAC3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine
SMILESCC1COC2C=CC=CC2O1
InChIInChI=1S/C9H12O2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-5,7-9H,6H2,1H3
InChIKeySTHYGQZLXQQONT-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.28
Rot. Bonds

About 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine

3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine (PubChem CID 88974901) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine
PubChem CID88974901
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine
SMILESCC1COC2C=CC=CC2O1
InChIInChI=1S/C9H12O2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-5,7-9H,6H2,1H3
InChIKeySTHYGQZLXQQONT-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine?
The IUPAC name of 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine (CID 88974901) is 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine.
What is the SMILES notation for 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine?
The canonical SMILES for 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine is CC1COC2C=CC=CC2O1.
What is the InChIKey of 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine?
The InChIKey is STHYGQZLXQQONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-5,7-9H,6H2,1H3.
What are the key properties of 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine?
3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine has a molecular weight of 152.19 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine is sourced from PubChem (CID 88974901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).