1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne

C12H22O2 — CID 12735276

IUPAC1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne
SMILESCC(C)(C)OCC#CCOC(C)(C)C
InChIInChI=1S/C12H22O2/c1-11(2,3)13-9-7-8-10-14-12(4,5)6/h9-10H2,1-6H3
InChIKeyIQOGBBLJWBATRP-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.62
Rot. Bonds2

About 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne

1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne (PubChem CID 12735276) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne.

Molecular Properties

Compound Name1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne
PubChem CID12735276
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne
SMILESCC(C)(C)OCC#CCOC(C)(C)C
InChIInChI=1S/C12H22O2/c1-11(2,3)13-9-7-8-10-14-12(4,5)6/h9-10H2,1-6H3
InChIKeyIQOGBBLJWBATRP-UHFFFAOYSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.62
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 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne?
The IUPAC name of 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne (CID 12735276) is 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne.
What is the SMILES notation for 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne?
The canonical SMILES for 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne is CC(C)(C)OCC#CCOC(C)(C)C.
What is the InChIKey of 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne?
The InChIKey is IQOGBBLJWBATRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2,3)13-9-7-8-10-14-12(4,5)6/h9-10H2,1-6H3.
What are the key properties of 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne?
1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne has a molecular weight of 198.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2-methylpropan-2-yl)oxy]but-2-yne is sourced from PubChem (CID 12735276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).