4-(oxan-4-yl)but-2-yn-1-ol

C9H14O2 — CID 117265374

IUPAC4-(oxan-4-yl)but-2-yn-1-ol
SMILESOCC#CCC1CCOCC1
InChIInChI=1S/C9H14O2/c10-6-2-1-3-9-4-7-11-8-5-9/h9-10H,3-8H2
InChIKeyITKDAJPCPQBXBJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.80
Rot. Bonds1

About 4-(oxan-4-yl)but-2-yn-1-ol

4-(oxan-4-yl)but-2-yn-1-ol (PubChem CID 117265374) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-(oxan-4-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name4-(oxan-4-yl)but-2-yn-1-ol
PubChem CID117265374
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-(oxan-4-yl)but-2-yn-1-ol
SMILESOCC#CCC1CCOCC1
InChIInChI=1S/C9H14O2/c10-6-2-1-3-9-4-7-11-8-5-9/h9-10H,3-8H2
InChIKeyITKDAJPCPQBXBJ-UHFFFAOYSA-N
XLogP0.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(oxan-4-yl)but-2-yn-1-ol 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 4-(oxan-4-yl)but-2-yn-1-ol?
The IUPAC name of 4-(oxan-4-yl)but-2-yn-1-ol (CID 117265374) is 4-(oxan-4-yl)but-2-yn-1-ol.
What is the SMILES notation for 4-(oxan-4-yl)but-2-yn-1-ol?
The canonical SMILES for 4-(oxan-4-yl)but-2-yn-1-ol is OCC#CCC1CCOCC1.
What is the InChIKey of 4-(oxan-4-yl)but-2-yn-1-ol?
The InChIKey is ITKDAJPCPQBXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-6-2-1-3-9-4-7-11-8-5-9/h9-10H,3-8H2.
What are the key properties of 4-(oxan-4-yl)but-2-yn-1-ol?
4-(oxan-4-yl)but-2-yn-1-ol has a molecular weight of 154.21 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)but-2-yn-1-ol is sourced from PubChem (CID 117265374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).