1,1-bis(but-2-ynoxy)-2-methylpropane

C12H18O2 — CID 90242892

IUPAC1,1-bis(but-2-ynoxy)-2-methylpropane
SMILESCC#CCOC(OCC#CC)C(C)C
InChIInChI=1S/C12H18O2/c1-5-7-9-13-12(11(3)4)14-10-8-6-2/h11-12H,9-10H2,1-4H3
InChIKeyHPODYHJHLDZZNK-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.05
Rot. Bonds5

About 1,1-bis(but-2-ynoxy)-2-methylpropane

1,1-bis(but-2-ynoxy)-2-methylpropane (PubChem CID 90242892) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1,1-bis(but-2-ynoxy)-2-methylpropane.

Molecular Properties

Compound Name1,1-bis(but-2-ynoxy)-2-methylpropane
PubChem CID90242892
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1,1-bis(but-2-ynoxy)-2-methylpropane
SMILESCC#CCOC(OCC#CC)C(C)C
InChIInChI=1S/C12H18O2/c1-5-7-9-13-12(11(3)4)14-10-8-6-2/h11-12H,9-10H2,1-4H3
InChIKeyHPODYHJHLDZZNK-UHFFFAOYSA-N
XLogP2.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(but-2-ynoxy)-2-methylpropane?
The IUPAC name of 1,1-bis(but-2-ynoxy)-2-methylpropane (CID 90242892) is 1,1-bis(but-2-ynoxy)-2-methylpropane.
What is the SMILES notation for 1,1-bis(but-2-ynoxy)-2-methylpropane?
The canonical SMILES for 1,1-bis(but-2-ynoxy)-2-methylpropane is CC#CCOC(OCC#CC)C(C)C.
What is the InChIKey of 1,1-bis(but-2-ynoxy)-2-methylpropane?
The InChIKey is HPODYHJHLDZZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-7-9-13-12(11(3)4)14-10-8-6-2/h11-12H,9-10H2,1-4H3.
What are the key properties of 1,1-bis(but-2-ynoxy)-2-methylpropane?
1,1-bis(but-2-ynoxy)-2-methylpropane has a molecular weight of 194.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(but-2-ynoxy)-2-methylpropane is sourced from PubChem (CID 90242892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).