1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne

C12H18O2 — CID 11008822

IUPAC1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne
SMILESCC(C)(C)OC#CC#COC(C)(C)C
InChIInChI=1S/C12H18O2/c1-11(2,3)13-9-7-8-10-14-12(4,5)6/h1-6H3
InChIKeyOYBUFRYLIMDKDO-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds

About 1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne

1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne (PubChem CID 11008822) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne.

Molecular Properties

Compound Name1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne
PubChem CID11008822
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne
SMILESCC(C)(C)OC#CC#COC(C)(C)C
InChIInChI=1S/C12H18O2/c1-11(2,3)13-9-7-8-10-14-12(4,5)6/h1-6H3
InChIKeyOYBUFRYLIMDKDO-UHFFFAOYSA-N
XLogP2.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
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]buta-1,3-diyne?
The IUPAC name of 1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne (CID 11008822) is 1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne.
What is the SMILES notation for 1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne?
The canonical SMILES for 1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne is CC(C)(C)OC#CC#COC(C)(C)C.
What is the InChIKey of 1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne?
The InChIKey is OYBUFRYLIMDKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2,3)13-9-7-8-10-14-12(4,5)6/h1-6H3.
What are the key properties of 1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne?
1,4-bis[(2-methylpropan-2-yl)oxy]buta-1,3-diyne has a molecular weight of 194.27 g/mol, XLogP of 2.54, 0 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]buta-1,3-diyne is sourced from PubChem (CID 11008822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).