5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole

C11H16O2 — CID 10976092

IUPAC5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole
SMILESCC(C)CC1=CCC2=C(C1)OCO2
InChIInChI=1S/C11H16O2/c1-8(2)5-9-3-4-10-11(6-9)13-7-12-10/h3,8H,4-7H2,1-2H3
InChIKeyJSXRGEAABKLDJE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.97
Rot. Bonds2

About 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole

5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole (PubChem CID 10976092) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole
PubChem CID10976092
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole
SMILESCC(C)CC1=CCC2=C(C1)OCO2
InChIInChI=1S/C11H16O2/c1-8(2)5-9-3-4-10-11(6-9)13-7-12-10/h3,8H,4-7H2,1-2H3
InChIKeyJSXRGEAABKLDJE-UHFFFAOYSA-N
XLogP2.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole?
The IUPAC name of 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole (CID 10976092) is 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole.
What is the SMILES notation for 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole?
The canonical SMILES for 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole is CC(C)CC1=CCC2=C(C1)OCO2.
What is the InChIKey of 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole?
The InChIKey is JSXRGEAABKLDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)5-9-3-4-10-11(6-9)13-7-12-10/h3,8H,4-7H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole?
5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole has a molecular weight of 180.25 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4,7-dihydro-1,3-benzodioxole is sourced from PubChem (CID 10976092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).