3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran

C13H22O2 — CID 163708833

IUPAC3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran
SMILESCCCCC1OC(OC)C2=CCCCC21
InChIInChI=1S/C13H22O2/c1-3-4-9-12-10-7-5-6-8-11(10)13(14-2)15-12/h8,10,12-13H,3-7,9H2,1-2H3
InChIKeyKHKNBDVNVKYDJB-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.27
Rot. Bonds4

About 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran

3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran (PubChem CID 163708833) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran.

Molecular Properties

Compound Name3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran
PubChem CID163708833
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran
SMILESCCCCC1OC(OC)C2=CCCCC21
InChIInChI=1S/C13H22O2/c1-3-4-9-12-10-7-5-6-8-11(10)13(14-2)15-12/h8,10,12-13H,3-7,9H2,1-2H3
InChIKeyKHKNBDVNVKYDJB-UHFFFAOYSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran 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-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran?
The IUPAC name of 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran (CID 163708833) is 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran.
What is the SMILES notation for 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran?
The canonical SMILES for 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran is CCCCC1OC(OC)C2=CCCCC21.
What is the InChIKey of 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran?
The InChIKey is KHKNBDVNVKYDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-9-12-10-7-5-6-8-11(10)13(14-2)15-12/h8,10,12-13H,3-7,9H2,1-2H3.
What are the key properties of 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran?
3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran has a molecular weight of 210.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methoxy-1,3,3a,4,5,6-hexahydro-2-benzofuran is sourced from PubChem (CID 163708833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).