1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile

C16H23NO3 — CID 19373274

IUPAC1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
SMILESC#CCC(C)CCC12OCC(CCC)(CO1)C(C#N)O2
InChIInChI=1S/C16H23NO3/c1-4-6-13(3)7-9-16-18-11-15(8-5-2,12-19-16)14(10-17)20-16/h1,13-14H,5-9,11-12H2,2-3H3
InChIKeyXEPGLSXXYHFLEE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.84
Rot. Bonds6

About 1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile

1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile (PubChem CID 19373274) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
PubChem CID19373274
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
SMILESC#CCC(C)CCC12OCC(CCC)(CO1)C(C#N)O2
InChIInChI=1S/C16H23NO3/c1-4-6-13(3)7-9-16-18-11-15(8-5-2,12-19-16)14(10-17)20-16/h1,13-14H,5-9,11-12H2,2-3H3
InChIKeyXEPGLSXXYHFLEE-UHFFFAOYSA-N
XLogP2.84
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile?
The IUPAC name of 1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile (CID 19373274) is 1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile.
What is the SMILES notation for 1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile?
The canonical SMILES for 1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile is C#CCC(C)CCC12OCC(CCC)(CO1)C(C#N)O2.
What is the InChIKey of 1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile?
The InChIKey is XEPGLSXXYHFLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-6-13(3)7-9-16-18-11-15(8-5-2,12-19-16)14(10-17)20-16/h1,13-14H,5-9,11-12H2,2-3H3.
What are the key properties of 1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile?
1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile has a molecular weight of 277.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylhex-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile is sourced from PubChem (CID 19373274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).