2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole

C13H16O2 — CID 4535507

IUPAC2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCC1(C)OC2Cc3ccccc3CC2O1
InChIInChI=1S/C13H16O2/c1-13(2)14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-6,11-12H,7-8H2,1-2H3
InChIKeyBVOIEXZNCZPVRO-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.31
Rot. Bonds

About 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole

2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole (PubChem CID 4535507) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole.

Molecular Properties

Compound Name2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole
PubChem CID4535507
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCC1(C)OC2Cc3ccccc3CC2O1
InChIInChI=1S/C13H16O2/c1-13(2)14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-6,11-12H,7-8H2,1-2H3
InChIKeyBVOIEXZNCZPVRO-UHFFFAOYSA-N
XLogP2.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.31
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,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole?
The IUPAC name of 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole (CID 4535507) is 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole.
What is the SMILES notation for 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole?
The canonical SMILES for 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole is CC1(C)OC2Cc3ccccc3CC2O1.
What is the InChIKey of 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole?
The InChIKey is BVOIEXZNCZPVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-13(2)14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole?
2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole has a molecular weight of 204.27 g/mol, XLogP of 2.31, 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,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole is sourced from PubChem (CID 4535507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).