2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine

C22H34N2O — CID 76650791

IUPAC2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine
SMILESCCCCCCCCC=CCCCCCCc1nc2ncccc2o1
InChIInChI=1S/C22H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-22-20(25-21)17-16-19-23-22/h9-10,16-17,19H,2-8,11-15,18H2,1H3
InChIKeyGDOSYIJAQBZAFR-UHFFFAOYSA-N
MW342.53 g/mol
LogP7.02
Rot. Bonds14

About 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine

2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 76650791) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine
PubChem CID76650791
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine
SMILESCCCCCCCCC=CCCCCCCc1nc2ncccc2o1
InChIInChI=1S/C22H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-22-20(25-21)17-16-19-23-22/h9-10,16-17,19H,2-8,11-15,18H2,1H3
InChIKeyGDOSYIJAQBZAFR-UHFFFAOYSA-N
XLogP7.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-octadec-9-enyl]-[1,3]oxazolo[4,5-b]pyridine
CID 22486198
2-pentyl-1,3-benzoxazole
CID 23425
3-([1,3]oxazolo[4,5-b]pyridin-2-yl)propanoic acid
CID 82403009
4-ethenyl-2-pentyl-1,3-benzoxazole
CID 174821768
4-nonadec-10-enylpyridine
CID 71356376
3-[(Z)-undec-2-enyl]-2-[[3-[(Z)-undec-2-enyl]-2-pyridinyl]sulfanyl]pyridine
CID 70452301
nonadec-10-enylbenzene
CID 54264053
[(Z)-heptadec-10-enyl]benzene
CID 175397737
2-[(E)-dodec-1-enyl]pyridine
CID 166438666
2-[(E)-dodec-5-enyl]naphthalene
CID 101304407
2-[(E)-henicos-13-enyl]naphthalene
CID 101307743
2-[(E)-docos-6-enyl]naphthalene
CID 101307769

Frequently Asked Questions

What is the IUPAC name of 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine?
The IUPAC name of 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine (CID 76650791) is 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine?
The canonical SMILES for 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine is CCCCCCCCC=CCCCCCCc1nc2ncccc2o1.
What is the InChIKey of 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine?
The InChIKey is GDOSYIJAQBZAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-22-20(25-21)17-16-19-23-22/h9-10,16-17,19H,2-8,11-15,18H2,1H3.
What are the key properties of 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine?
2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 342.53 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadec-7-enyl-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 76650791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).