7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine

C11H16O2 — CID 130320647

IUPAC7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine
SMILESCC(C)C1C=CC2=C(C1)OCCO2
InChIInChI=1S/C11H16O2/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10/h3-4,8-9H,5-7H2,1-2H3
InChIKeySPQBFMGJTIAYBF-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.48
Rot. Bonds1

About 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine

7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine (PubChem CID 130320647) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine
PubChem CID130320647
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine
SMILESCC(C)C1C=CC2=C(C1)OCCO2
InChIInChI=1S/C11H16O2/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10/h3-4,8-9H,5-7H2,1-2H3
InChIKeySPQBFMGJTIAYBF-UHFFFAOYSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine 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 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine?
The IUPAC name of 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine (CID 130320647) is 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine.
What is the SMILES notation for 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine?
The canonical SMILES for 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine is CC(C)C1C=CC2=C(C1)OCCO2.
What is the InChIKey of 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine?
The InChIKey is SPQBFMGJTIAYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine?
7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine has a molecular weight of 180.25 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine is sourced from PubChem (CID 130320647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).