6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine

C9H14O2 — CID 143520605

IUPAC6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine
SMILESCC1=CC2OCCOC2CC1
InChIInChI=1S/C9H14O2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h6,8-9H,2-5H2,1H3
InChIKeyVKPXQCJRVFSYPR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.51
Rot. Bonds

About 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine

6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine (PubChem CID 143520605) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine
PubChem CID143520605
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine
SMILESCC1=CC2OCCOC2CC1
InChIInChI=1S/C9H14O2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h6,8-9H,2-5H2,1H3
InChIKeyVKPXQCJRVFSYPR-UHFFFAOYSA-N
XLogP1.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine?
The IUPAC name of 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine (CID 143520605) is 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine.
What is the SMILES notation for 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine?
The canonical SMILES for 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine is CC1=CC2OCCOC2CC1.
What is the InChIKey of 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine?
The InChIKey is VKPXQCJRVFSYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h6,8-9H,2-5H2,1H3.
What are the key properties of 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine?
6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine has a molecular weight of 154.21 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine is sourced from PubChem (CID 143520605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).