pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate

C24H31NO2 — CID 91726940

IUPACpyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=O)OCc1cccnc1
InChIInChI=1S/C24H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)27-22-23-18-17-20-25-21-23/h3-4,6-7,9-10,12-13,16-21H,2,5,8,11,14-15,22H2,1H3/b4-3-,7-6-,10-9-,13-12-,19-16+
InChIKeyZBSALCWKBMZZPX-HQSSOVABSA-N
MW365.52 g/mol
LogP6.27
Rot. Bonds13

About pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate

pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate (PubChem CID 91726940) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate
PubChem CID91726940
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Namepyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=O)OCc1cccnc1
InChIInChI=1S/C24H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)27-22-23-18-17-20-25-21-23/h3-4,6-7,9-10,12-13,16-21H,2,5,8,11,14-15,22H2,1H3/b4-3-,7-6-,10-9-,13-12-,19-16+
InChIKeyZBSALCWKBMZZPX-HQSSOVABSA-N
XLogP6.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 56.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate with MolForge

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Launch Full Analysis

Related Compounds

pyridin-3-ylmethyl hex-2-enoate
CID 173039586
pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate
CID 91700064
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
benzyl hex-2-enoate
CID 3828590
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155326813
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
pyridin-3-ylmethyl dec-9-enoate
CID 91700049

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate?
The IUPAC name of pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate (CID 91726940) is pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate.
What is the SMILES notation for pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate?
The canonical SMILES for pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate?
The InChIKey is ZBSALCWKBMZZPX-HQSSOVABSA-N. The full InChI is InChI=1S/C24H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)27-22-23-18-17-20-25-21-23/h3-4,6-7,9-10,12-13,16-21H,2,5,8,11,14-15,22H2,1H3/b4-3-,7-6-,10-9-,13-12-,19-16+.
What are the key properties of pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate?
pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate has a molecular weight of 365.52 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate is sourced from PubChem (CID 91726940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).