3-methoxy-3-methylbut-1-yne

C6H10O — CID 4913256

IUPAC3-methoxy-3-methylbut-1-yne
SMILESC#CC(C)(C)OC
InChIInChI=1S/C6H10O/c1-5-6(2,3)7-4/h1H,2-4H3
InChIKeyZYDXBIXQPLRRIK-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.04
Rot. Bonds1

About 3-methoxy-3-methylbut-1-yne

3-methoxy-3-methylbut-1-yne (PubChem CID 4913256) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 3-methoxy-3-methylbut-1-yne.

Molecular Properties

Compound Name3-methoxy-3-methylbut-1-yne
PubChem CID4913256
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name3-methoxy-3-methylbut-1-yne
SMILESC#CC(C)(C)OC
InChIInChI=1S/C6H10O/c1-5-6(2,3)7-4/h1H,2-4H3
InChIKeyZYDXBIXQPLRRIK-UHFFFAOYSA-N
XLogP1.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methoxy-3-methylbut-1-yne?
The IUPAC name of 3-methoxy-3-methylbut-1-yne (CID 4913256) is 3-methoxy-3-methylbut-1-yne.
What is the SMILES notation for 3-methoxy-3-methylbut-1-yne?
The canonical SMILES for 3-methoxy-3-methylbut-1-yne is C#CC(C)(C)OC.
What is the InChIKey of 3-methoxy-3-methylbut-1-yne?
The InChIKey is ZYDXBIXQPLRRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-5-6(2,3)7-4/h1H,2-4H3.
What are the key properties of 3-methoxy-3-methylbut-1-yne?
3-methoxy-3-methylbut-1-yne has a molecular weight of 98.14 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylbut-1-yne is sourced from PubChem (CID 4913256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).