2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole

C10H14O2 — CID 573109

IUPAC2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC=CC2OC(C)(C)OC12
InChIInChI=1S/C10H14O2/c1-7-5-4-6-8-9(7)12-10(2,3)11-8/h4-6,8-9H,1-3H3
InChIKeyRBYIHMVPMDCKTL-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.02
Rot. Bonds

About 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole

2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 573109) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID573109
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC=CC2OC(C)(C)OC12
InChIInChI=1S/C10H14O2/c1-7-5-4-6-8-9(7)12-10(2,3)11-8/h4-6,8-9H,1-3H3
InChIKeyRBYIHMVPMDCKTL-UHFFFAOYSA-N
XLogP2.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 573109) is 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1=CC=CC2OC(C)(C)OC12.
What is the InChIKey of 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is RBYIHMVPMDCKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-5-4-6-8-9(7)12-10(2,3)11-8/h4-6,8-9H,1-3H3.
What are the key properties of 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 166.22 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 573109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).