dodec-9-ynyl pyridine-3-carboxylate

C18H25NO2 — CID 531745

IUPACdodec-9-ynyl pyridine-3-carboxylate
SMILESCCC#CCCCCCCCCOC(=O)c1cccnc1
InChIInChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-10-11-15-21-18(20)17-13-12-14-19-16-17/h12-14,16H,2,5-11,15H2,1H3
InChIKeyKCGGZBGJNHLAAM-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.38
Rot. Bonds9

About dodec-9-ynyl pyridine-3-carboxylate

dodec-9-ynyl pyridine-3-carboxylate (PubChem CID 531745) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is dodec-9-ynyl pyridine-3-carboxylate.

Molecular Properties

Compound Namedodec-9-ynyl pyridine-3-carboxylate
PubChem CID531745
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namedodec-9-ynyl pyridine-3-carboxylate
SMILESCCC#CCCCCCCCCOC(=O)c1cccnc1
InChIInChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-10-11-15-21-18(20)17-13-12-14-19-16-17/h12-14,16H,2,5-11,15H2,1H3
InChIKeyKCGGZBGJNHLAAM-UHFFFAOYSA-N
XLogP4.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl pyridine-3-carboxylate
CID 531638
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
dodec-9-ynyl 2-chlorobenzoate
CID 530513
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91737084
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91735560
2-oxopropyl pyridine-3-carboxylate
CID 69192363
8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
CID 11624923

Frequently Asked Questions

What is the IUPAC name of dodec-9-ynyl pyridine-3-carboxylate?
The IUPAC name of dodec-9-ynyl pyridine-3-carboxylate (CID 531745) is dodec-9-ynyl pyridine-3-carboxylate.
What is the SMILES notation for dodec-9-ynyl pyridine-3-carboxylate?
The canonical SMILES for dodec-9-ynyl pyridine-3-carboxylate is CCC#CCCCCCCCCOC(=O)c1cccnc1.
What is the InChIKey of dodec-9-ynyl pyridine-3-carboxylate?
The InChIKey is KCGGZBGJNHLAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-10-11-15-21-18(20)17-13-12-14-19-16-17/h12-14,16H,2,5-11,15H2,1H3.
What are the key properties of dodec-9-ynyl pyridine-3-carboxylate?
dodec-9-ynyl pyridine-3-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-9-ynyl pyridine-3-carboxylate is sourced from PubChem (CID 531745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).