3-(3-methylbut-1-ynoxy)oxane

C10H16O2 — CID 20554885

IUPAC3-(3-methylbut-1-ynoxy)oxane
SMILESCC(C)C#COC1CCCOC1
InChIInChI=1S/C10H16O2/c1-9(2)5-7-12-10-4-3-6-11-8-10/h9-10H,3-4,6,8H2,1-2H3
InChIKeyKCYZUTDSMWWJOV-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.80
Rot. Bonds1

About 3-(3-methylbut-1-ynoxy)oxane

3-(3-methylbut-1-ynoxy)oxane (PubChem CID 20554885) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(3-methylbut-1-ynoxy)oxane.

Molecular Properties

Compound Name3-(3-methylbut-1-ynoxy)oxane
PubChem CID20554885
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(3-methylbut-1-ynoxy)oxane
SMILESCC(C)C#COC1CCCOC1
InChIInChI=1S/C10H16O2/c1-9(2)5-7-12-10-4-3-6-11-8-10/h9-10H,3-4,6,8H2,1-2H3
InChIKeyKCYZUTDSMWWJOV-UHFFFAOYSA-N
XLogP1.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-1-ynoxy)oxane?
The IUPAC name of 3-(3-methylbut-1-ynoxy)oxane (CID 20554885) is 3-(3-methylbut-1-ynoxy)oxane.
What is the SMILES notation for 3-(3-methylbut-1-ynoxy)oxane?
The canonical SMILES for 3-(3-methylbut-1-ynoxy)oxane is CC(C)C#COC1CCCOC1.
What is the InChIKey of 3-(3-methylbut-1-ynoxy)oxane?
The InChIKey is KCYZUTDSMWWJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)5-7-12-10-4-3-6-11-8-10/h9-10H,3-4,6,8H2,1-2H3.
What are the key properties of 3-(3-methylbut-1-ynoxy)oxane?
3-(3-methylbut-1-ynoxy)oxane has a molecular weight of 168.24 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-1-ynoxy)oxane is sourced from PubChem (CID 20554885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).