2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole

C13H20O2 — CID 18370001

IUPAC2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole
SMILESC=C1C(C)=C2OC(C)(C)OC2CC1(C)C
InChIInChI=1S/C13H20O2/c1-8-9(2)12(3,4)7-10-11(8)15-13(5,6)14-10/h10H,2,7H2,1,3-6H3
InChIKeyHXXYOSJHEIJGDX-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.40
Rot. Bonds

About 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole

2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole (PubChem CID 18370001) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole
PubChem CID18370001
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole
SMILESC=C1C(C)=C2OC(C)(C)OC2CC1(C)C
InChIInChI=1S/C13H20O2/c1-8-9(2)12(3,4)7-10-11(8)15-13(5,6)14-10/h10H,2,7H2,1,3-6H3
InChIKeyHXXYOSJHEIJGDX-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-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 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole?
The IUPAC name of 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole (CID 18370001) is 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole.
What is the SMILES notation for 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole?
The canonical SMILES for 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole is C=C1C(C)=C2OC(C)(C)OC2CC1(C)C.
What is the InChIKey of 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole?
The InChIKey is HXXYOSJHEIJGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-9(2)12(3,4)7-10-11(8)15-13(5,6)14-10/h10H,2,7H2,1,3-6H3.
What are the key properties of 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole?
2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole has a molecular weight of 208.30 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5,7-pentamethyl-6-methylidene-3a,4-dihydro-1,3-benzodioxole is sourced from PubChem (CID 18370001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).