4-(2-methylbut-3-yn-2-yl)oxane

C10H16O — CID 122240131

IUPAC4-(2-methylbut-3-yn-2-yl)oxane
SMILESC#CC(C)(C)C1CCOCC1
InChIInChI=1S/C10H16O/c1-4-10(2,3)9-5-7-11-8-6-9/h1,9H,5-8H2,2-3H3
InChIKeyNRIFWPNHCOIZEJ-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.07
Rot. Bonds1

About 4-(2-methylbut-3-yn-2-yl)oxane

4-(2-methylbut-3-yn-2-yl)oxane (PubChem CID 122240131) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 4-(2-methylbut-3-yn-2-yl)oxane.

Molecular Properties

Compound Name4-(2-methylbut-3-yn-2-yl)oxane
PubChem CID122240131
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name4-(2-methylbut-3-yn-2-yl)oxane
SMILESC#CC(C)(C)C1CCOCC1
InChIInChI=1S/C10H16O/c1-4-10(2,3)9-5-7-11-8-6-9/h1,9H,5-8H2,2-3H3
InChIKeyNRIFWPNHCOIZEJ-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-methylbut-3-yn-2-yl)oxane 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-(2-methylbut-3-yn-2-yl)oxane?
The IUPAC name of 4-(2-methylbut-3-yn-2-yl)oxane (CID 122240131) is 4-(2-methylbut-3-yn-2-yl)oxane.
What is the SMILES notation for 4-(2-methylbut-3-yn-2-yl)oxane?
The canonical SMILES for 4-(2-methylbut-3-yn-2-yl)oxane is C#CC(C)(C)C1CCOCC1.
What is the InChIKey of 4-(2-methylbut-3-yn-2-yl)oxane?
The InChIKey is NRIFWPNHCOIZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-4-10(2,3)9-5-7-11-8-6-9/h1,9H,5-8H2,2-3H3.
What are the key properties of 4-(2-methylbut-3-yn-2-yl)oxane?
4-(2-methylbut-3-yn-2-yl)oxane has a molecular weight of 152.24 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-yn-2-yl)oxane is sourced from PubChem (CID 122240131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).