2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole

C9H14O2 — CID 71343182

IUPAC2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole
SMILESCC1(C)OC2=CCCCC2O1
InChIInChI=1S/C9H14O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h5,8H,3-4,6H2,1-2H3
InChIKeyWUUMESCLWHJKJX-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds

About 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole

2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole (PubChem CID 71343182) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole
PubChem CID71343182
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole
SMILESCC1(C)OC2=CCCCC2O1
InChIInChI=1S/C9H14O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h5,8H,3-4,6H2,1-2H3
InChIKeyWUUMESCLWHJKJX-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole?
The IUPAC name of 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole (CID 71343182) is 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole?
The canonical SMILES for 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole is CC1(C)OC2=CCCCC2O1.
What is the InChIKey of 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole?
The InChIKey is WUUMESCLWHJKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole?
2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole has a molecular weight of 154.21 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3a,4,5,6-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 71343182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).