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

C10H16O — CID 54537138

IUPAC3-(2-methylbut-3-yn-2-yl)oxane
SMILESC#CC(C)(C)C1CCCOC1
InChIInChI=1S/C10H16O/c1-4-10(2,3)9-6-5-7-11-8-9/h1,9H,5-8H2,2-3H3
InChIKeyOKOANUHKGBLAQR-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.07
Rot. Bonds1

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

3-(2-methylbut-3-yn-2-yl)oxane (PubChem CID 54537138) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-(2-methylbut-3-yn-2-yl)oxane.

Molecular Properties

Compound Name3-(2-methylbut-3-yn-2-yl)oxane
PubChem CID54537138
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3-(2-methylbut-3-yn-2-yl)oxane
SMILESC#CC(C)(C)C1CCCOC1
InChIInChI=1S/C10H16O/c1-4-10(2,3)9-6-5-7-11-8-9/h1,9H,5-8H2,2-3H3
InChIKeyOKOANUHKGBLAQR-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'}

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Related Compounds

4-(2-Methylbut-3-yn-2-yl)oxane
CID 122240131
2,2-Dimethyl-4-prop-2-ynyloxane
CID 177798328
(3S)-3,4-ditert-butyl-5-(fluoromethyl)oxane
CID 89936032
3-Tert-butyloxane
CID 20633659
3,4-Ditert-butyloxane
CID 20635135
4-(2,2-Dimethylpropyl)oxane
CID 21041536
4-Tert-butyl-4-(2-methylpropyl)oxane
CID 23537837
3-Tert-butyl-4-(2,2-dimethylpropyl)oxane
CID 23537838
3-Tert-butyl-5-methyloxane
CID 57121984
4-Methyl-4-(2-methylpropyl)oxane
CID 57602898
4-(2-Methylpropyl)-4-propan-2-yloxane
CID 57848928
(2R,3S,4S,5S)-2-ethynyl-3,4,5,6-tetramethyloxane
CID 58013636

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-yn-2-yl)oxane?
The IUPAC name of 3-(2-methylbut-3-yn-2-yl)oxane (CID 54537138) is 3-(2-methylbut-3-yn-2-yl)oxane.
What is the SMILES notation for 3-(2-methylbut-3-yn-2-yl)oxane?
The canonical SMILES for 3-(2-methylbut-3-yn-2-yl)oxane is C#CC(C)(C)C1CCCOC1.
What is the InChIKey of 3-(2-methylbut-3-yn-2-yl)oxane?
The InChIKey is OKOANUHKGBLAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-4-10(2,3)9-6-5-7-11-8-9/h1,9H,5-8H2,2-3H3.
What are the key properties of 3-(2-methylbut-3-yn-2-yl)oxane?
3-(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 3-(2-methylbut-3-yn-2-yl)oxane is sourced from PubChem (CID 54537138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).