5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine

C13H20O2 — CID 163670135

IUPAC5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine
SMILESCC(C)CC1=CC(C)C2OCCOC2=C1
InChIInChI=1S/C13H20O2/c1-9(2)6-11-7-10(3)13-12(8-11)14-4-5-15-13/h7-10,13H,4-6H2,1-3H3
InChIKeyJBUWLOANRANTHQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.91
Rot. Bonds2

About 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine

5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine (PubChem CID 163670135) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine
PubChem CID163670135
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine
SMILESCC(C)CC1=CC(C)C2OCCOC2=C1
InChIInChI=1S/C13H20O2/c1-9(2)6-11-7-10(3)13-12(8-11)14-4-5-15-13/h7-10,13H,4-6H2,1-3H3
InChIKeyJBUWLOANRANTHQ-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine?
The IUPAC name of 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine (CID 163670135) is 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine.
What is the SMILES notation for 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine?
The canonical SMILES for 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine is CC(C)CC1=CC(C)C2OCCOC2=C1.
What is the InChIKey of 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine?
The InChIKey is JBUWLOANRANTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(2)6-11-7-10(3)13-12(8-11)14-4-5-15-13/h7-10,13H,4-6H2,1-3H3.
What are the key properties of 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine?
5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine has a molecular weight of 208.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2-methylpropyl)-2,3,4a,5-tetrahydro-1,4-benzodioxine is sourced from PubChem (CID 163670135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).