2-(3-methylbut-1-ynyl)oxane

C10H16O — CID 164769356

IUPAC2-(3-methylbut-1-ynyl)oxane
SMILESCC(C)C#CC1CCCCO1
InChIInChI=1S/C10H16O/c1-9(2)6-7-10-5-3-4-8-11-10/h9-10H,3-5,8H2,1-2H3
InChIKeyXLOODQIYMRHXFK-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.21
Rot. Bonds

About 2-(3-methylbut-1-ynyl)oxane

2-(3-methylbut-1-ynyl)oxane (PubChem CID 164769356) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 2-(3-methylbut-1-ynyl)oxane.

Molecular Properties

Compound Name2-(3-methylbut-1-ynyl)oxane
PubChem CID164769356
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name2-(3-methylbut-1-ynyl)oxane
SMILESCC(C)C#CC1CCCCO1
InChIInChI=1S/C10H16O/c1-9(2)6-7-10-5-3-4-8-11-10/h9-10H,3-5,8H2,1-2H3
InChIKeyXLOODQIYMRHXFK-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.21
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

2-(3-methylbut-1-ynyl)oxetane
CID 118688794
(2S)-4-[(2S)-oxolan-2-yl]but-3-yn-2-ol
CID 124706731
2-(oxolan-2-yl)ethynyl-tri(propan-2-yl)silane
CID 15362352
2-(4-methylpent-1-ynyl)oxolane
CID 171837424
oxacyclohexadecane-2-carbonitrile
CID 10777153
N-methyl-3-(oxolan-2-yl)prop-2-yn-1-amine
CID 117265086
dimethyl(oxan-2-yl)silane;methane
CID 172999367
2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane
CID 102047896
(2S)-oxolane-2-carbonitrile;(2R)-oxolane-2-carbonitrile
CID 159887703
[(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate
CID 139548368
2-oct-1-ynyloxolane
CID 15274342
(2R)-2-(2-methylpropyl)oxane
CID 58653197

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-1-ynyl)oxane?
The IUPAC name of 2-(3-methylbut-1-ynyl)oxane (CID 164769356) is 2-(3-methylbut-1-ynyl)oxane.
What is the SMILES notation for 2-(3-methylbut-1-ynyl)oxane?
The canonical SMILES for 2-(3-methylbut-1-ynyl)oxane is CC(C)C#CC1CCCCO1.
What is the InChIKey of 2-(3-methylbut-1-ynyl)oxane?
The InChIKey is XLOODQIYMRHXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-9(2)6-7-10-5-3-4-8-11-10/h9-10H,3-5,8H2,1-2H3.
What are the key properties of 2-(3-methylbut-1-ynyl)oxane?
2-(3-methylbut-1-ynyl)oxane has a molecular weight of 152.24 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-1-ynyl)oxane is sourced from PubChem (CID 164769356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).