1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C14H22O4 — CID 19373297

IUPAC1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#CCCOCCC12OCC(CCC)(CO1)CO2
InChIInChI=1S/C14H22O4/c1-3-5-8-15-9-7-14-16-10-13(6-4-2,11-17-14)12-18-14/h1H,4-12H2,2H3
InChIKeySCIIOWYWMFHNJX-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.93
Rot. Bonds7

About 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 19373297) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID19373297
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#CCCOCCC12OCC(CCC)(CO1)CO2
InChIInChI=1S/C14H22O4/c1-3-5-8-15-9-7-14-16-10-13(6-4-2,11-17-14)12-18-14/h1H,4-12H2,2H3
InChIKeySCIIOWYWMFHNJX-UHFFFAOYSA-N
XLogP1.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 19373297) is 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is C#CCCOCCC12OCC(CCC)(CO1)CO2.
What is the InChIKey of 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is SCIIOWYWMFHNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-5-8-15-9-7-14-16-10-13(6-4-2,11-17-14)12-18-14/h1H,4-12H2,2H3.
What are the key properties of 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 254.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-ynoxyethyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 19373297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).