3,3-dimethyl-1-(2-methylpropoxy)but-1-yne

C10H18O — CID 135067054

IUPAC3,3-dimethyl-1-(2-methylpropoxy)but-1-yne
SMILESCC(C)COC#CC(C)(C)C
InChIInChI=1S/C10H18O/c1-9(2)8-11-7-6-10(3,4)5/h9H,8H2,1-5H3
InChIKeyHYIFIUFOCKTHQJ-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.67
Rot. Bonds2

About 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne

3,3-dimethyl-1-(2-methylpropoxy)but-1-yne (PubChem CID 135067054) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylpropoxy)but-1-yne
PubChem CID135067054
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3,3-dimethyl-1-(2-methylpropoxy)but-1-yne
SMILESCC(C)COC#CC(C)(C)C
InChIInChI=1S/C10H18O/c1-9(2)8-11-7-6-10(3,4)5/h9H,8H2,1-5H3
InChIKeyHYIFIUFOCKTHQJ-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.67
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 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne?
The IUPAC name of 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne (CID 135067054) is 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne?
The canonical SMILES for 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne is CC(C)COC#CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne?
The InChIKey is HYIFIUFOCKTHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-9(2)8-11-7-6-10(3,4)5/h9H,8H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne?
3,3-dimethyl-1-(2-methylpropoxy)but-1-yne has a molecular weight of 154.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylpropoxy)but-1-yne is sourced from PubChem (CID 135067054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).