2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran

C12H20O2 — CID 11127196

IUPAC2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
SMILESCCCCOC1CC2C=CCCC2O1
InChIInChI=1S/C12H20O2/c1-2-3-8-13-12-9-10-6-4-5-7-11(10)14-12/h4,6,10-12H,2-3,5,7-9H2,1H3
InChIKeyKVKOMINZMGPJQI-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.88
Rot. Bonds4

About 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran

2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran (PubChem CID 11127196) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
PubChem CID11127196
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
SMILESCCCCOC1CC2C=CCCC2O1
InChIInChI=1S/C12H20O2/c1-2-3-8-13-12-9-10-6-4-5-7-11(10)14-12/h4,6,10-12H,2-3,5,7-9H2,1H3
InChIKeyKVKOMINZMGPJQI-UHFFFAOYSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-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 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
The IUPAC name of 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran (CID 11127196) is 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran is CCCCOC1CC2C=CCCC2O1.
What is the InChIKey of 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
The InChIKey is KVKOMINZMGPJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-8-13-12-9-10-6-4-5-7-11(10)14-12/h4,6,10-12H,2-3,5,7-9H2,1H3.
What are the key properties of 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran?
2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran has a molecular weight of 196.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 11127196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).