5-butoxy-3H-1,2-benzodioxole

C11H14O3 — CID 88819864

IUPAC5-butoxy-3H-1,2-benzodioxole
SMILESCCCCOc1ccc2c(c1)COO2
InChIInChI=1S/C11H14O3/c1-2-3-6-12-10-4-5-11-9(7-10)8-13-14-11/h4-5,7H,2-3,6,8H2,1H3
InChIKeyFQAWFOROONDPTR-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.69
Rot. Bonds4

About 5-butoxy-3H-1,2-benzodioxole

5-butoxy-3H-1,2-benzodioxole (PubChem CID 88819864) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 5-butoxy-3H-1,2-benzodioxole.

Molecular Properties

Compound Name5-butoxy-3H-1,2-benzodioxole
PubChem CID88819864
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name5-butoxy-3H-1,2-benzodioxole
SMILESCCCCOc1ccc2c(c1)COO2
InChIInChI=1S/C11H14O3/c1-2-3-6-12-10-4-5-11-9(7-10)8-13-14-11/h4-5,7H,2-3,6,8H2,1H3
InChIKeyFQAWFOROONDPTR-UHFFFAOYSA-N
XLogP2.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butoxy-3H-1,2-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 5-butoxy-3H-1,2-benzodioxole?
The IUPAC name of 5-butoxy-3H-1,2-benzodioxole (CID 88819864) is 5-butoxy-3H-1,2-benzodioxole.
What is the SMILES notation for 5-butoxy-3H-1,2-benzodioxole?
The canonical SMILES for 5-butoxy-3H-1,2-benzodioxole is CCCCOc1ccc2c(c1)COO2.
What is the InChIKey of 5-butoxy-3H-1,2-benzodioxole?
The InChIKey is FQAWFOROONDPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-6-12-10-4-5-11-9(7-10)8-13-14-11/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 5-butoxy-3H-1,2-benzodioxole?
5-butoxy-3H-1,2-benzodioxole has a molecular weight of 194.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3H-1,2-benzodioxole is sourced from PubChem (CID 88819864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).