4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile

C16H23NO3 — CID 19373360

IUPAC4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
SMILESC#CCCCCC12OCC(CCCC)(CO1)C(C#N)O2
InChIInChI=1S/C16H23NO3/c1-3-5-7-8-10-16-18-12-15(13-19-16,9-6-4-2)14(11-17)20-16/h1,14H,4-10,12-13H2,2H3
InChIKeyWFQORVBQMUVSNE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.98
Rot. Bonds7

About 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile

4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile (PubChem CID 19373360) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile.

Molecular Properties

Compound Name4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
PubChem CID19373360
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
SMILESC#CCCCCC12OCC(CCCC)(CO1)C(C#N)O2
InChIInChI=1S/C16H23NO3/c1-3-5-7-8-10-16-18-12-15(13-19-16,9-6-4-2)14(11-17)20-16/h1,14H,4-10,12-13H2,2H3
InChIKeyWFQORVBQMUVSNE-UHFFFAOYSA-N
XLogP2.98
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.98
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'}

Analyze 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile with MolForge

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Related Compounds

1-(2-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
CID 19373348
1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
CID 19373274
3-butyl-3-methyloxirane-2-carbonitrile
CID 130786664
1-(but-3-ynoxymethyl)-4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
CID 19373247
2-heptyl-2-oct-7-ynyl-1,3-dioxolane
CID 57412166
2-hexyl-2-oct-7-ynyl-1,3-dioxolane
CID 71517735
oct-1-yne
CID 19597608
1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 19373386
4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 13123202
2-hexyl-2-oct-7-ynyl-1,3-dithiolane
CID 71409527
CID 172706336
CID 172706336
4-methyl-1-octadecyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 129036209

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile?
The IUPAC name of 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile (CID 19373360) is 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile.
What is the SMILES notation for 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile?
The canonical SMILES for 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile is C#CCCCCC12OCC(CCCC)(CO1)C(C#N)O2.
What is the InChIKey of 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile?
The InChIKey is WFQORVBQMUVSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-5-7-8-10-16-18-12-15(13-19-16,9-6-4-2)14(11-17)20-16/h1,14H,4-10,12-13H2,2H3.
What are the key properties of 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile?
4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile has a molecular weight of 277.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-hex-5-ynyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile is sourced from PubChem (CID 19373360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).