3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine

C12H16O2 — CID 156791936

IUPAC3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine
SMILESCc1cccc2c1OCC(C)(C)CO2
InChIInChI=1S/C12H16O2/c1-9-5-4-6-10-11(9)14-8-12(2,3)7-13-10/h4-6H,7-8H2,1-3H3
InChIKeyANLGBPSRDAMCKD-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.79
Rot. Bonds

About 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine

3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine (PubChem CID 156791936) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine.

Molecular Properties

Compound Name3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine
PubChem CID156791936
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine
SMILESCc1cccc2c1OCC(C)(C)CO2
InChIInChI=1S/C12H16O2/c1-9-5-4-6-10-11(9)14-8-12(2,3)7-13-10/h4-6H,7-8H2,1-3H3
InChIKeyANLGBPSRDAMCKD-UHFFFAOYSA-N
XLogP2.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine 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 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine?
The IUPAC name of 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine (CID 156791936) is 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine.
What is the SMILES notation for 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine?
The canonical SMILES for 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine is Cc1cccc2c1OCC(C)(C)CO2.
What is the InChIKey of 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine?
The InChIKey is ANLGBPSRDAMCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-5-4-6-10-11(9)14-8-12(2,3)7-13-10/h4-6H,7-8H2,1-3H3.
What are the key properties of 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine?
3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine has a molecular weight of 192.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine is sourced from PubChem (CID 156791936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).