pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C28H37NO2 — CID 14671646

IUPACpyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCc1cccnc1
InChIInChI=1S/C28H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(30)31-26-27-22-21-24-29-25-27/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyBUWVEXMRBAWBPJ-KUBAVDMBSA-N
MW419.61 g/mol
LogP7.60
Rot. Bonds16

About pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 14671646) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID14671646
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Namepyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCc1cccnc1
InChIInChI=1S/C28H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(30)31-26-27-22-21-24-29-25-27/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyBUWVEXMRBAWBPJ-KUBAVDMBSA-N
XLogP7.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Nicametate
CID 71650
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
Ethyl isonicotinate
CID 15291
Myristyl Nicotinate
CID 531641
Octyl nicotinate
CID 96462
Nicotinic acid, pentyl ester
CID 348507
Ethyl 3-pyridylacetate
CID 96490

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 14671646) is pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is BUWVEXMRBAWBPJ-KUBAVDMBSA-N. The full InChI is InChI=1S/C28H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(30)31-26-27-22-21-24-29-25-27/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 419.61 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 14671646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).