2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C9H12O2 — CID 11768761

IUPAC2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)OC2C=CC=CC2O1
InChIInChI=1S/C9H12O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3-8H,1-2H3
InChIKeyXLRDXQUMUWLWAY-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.63
Rot. Bonds

About 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 11768761) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID11768761
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)OC2C=CC=CC2O1
InChIInChI=1S/C9H12O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3-8H,1-2H3
InChIKeyXLRDXQUMUWLWAY-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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,7a-dihydro-1,3-benzodioxole?
The IUPAC name of 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 11768761) is 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1(C)OC2C=CC=CC2O1.
What is the InChIKey of 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is XLRDXQUMUWLWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3-8H,1-2H3.
What are the key properties of 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 152.19 g/mol, XLogP of 1.63, 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,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 11768761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).