4-methoxy-3,3-dimethylbut-1-yne

C7H12O — CID 20684416

IUPAC4-methoxy-3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)COC
InChIInChI=1S/C7H12O/c1-5-7(2,3)6-8-4/h1H,6H2,2-4H3
InChIKeyFMBSFOQHDSGOIT-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.29
Rot. Bonds2

About 4-methoxy-3,3-dimethylbut-1-yne

4-methoxy-3,3-dimethylbut-1-yne (PubChem CID 20684416) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 4-methoxy-3,3-dimethylbut-1-yne.

Molecular Properties

Compound Name4-methoxy-3,3-dimethylbut-1-yne
PubChem CID20684416
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name4-methoxy-3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)COC
InChIInChI=1S/C7H12O/c1-5-7(2,3)6-8-4/h1H,6H2,2-4H3
InChIKeyFMBSFOQHDSGOIT-UHFFFAOYSA-N
XLogP1.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.29
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 4-methoxy-3,3-dimethylbut-1-yne?
The IUPAC name of 4-methoxy-3,3-dimethylbut-1-yne (CID 20684416) is 4-methoxy-3,3-dimethylbut-1-yne.
What is the SMILES notation for 4-methoxy-3,3-dimethylbut-1-yne?
The canonical SMILES for 4-methoxy-3,3-dimethylbut-1-yne is C#CC(C)(C)COC.
What is the InChIKey of 4-methoxy-3,3-dimethylbut-1-yne?
The InChIKey is FMBSFOQHDSGOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-5-7(2,3)6-8-4/h1H,6H2,2-4H3.
What are the key properties of 4-methoxy-3,3-dimethylbut-1-yne?
4-methoxy-3,3-dimethylbut-1-yne has a molecular weight of 112.17 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,3-dimethylbut-1-yne is sourced from PubChem (CID 20684416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).