pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate

C24H35NO2 — CID 91700064

IUPACpyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CC(=O)OCc1cccnc1
InChIInChI=1S/C24H35NO2/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/h6-7,9-10,15-18,20-21H,2-5,8,11-14,19,22H2,1H3/b7-6-,10-9-,16-15-
InChIKeyKKIMNRPHVHEKGP-URZBRJKDSA-N
MW369.55 g/mol
LogP6.71
Rot. Bonds15

About pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate

pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate (PubChem CID 91700064) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate
PubChem CID91700064
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Namepyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CC(=O)OCc1cccnc1
InChIInChI=1S/C24H35NO2/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/h6-7,9-10,15-18,20-21H,2-5,8,11-14,19,22H2,1H3/b7-6-,10-9-,16-15-
InChIKeyKKIMNRPHVHEKGP-URZBRJKDSA-N
XLogP6.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.71
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

pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl octadeca-10,11-dienoate
CID 91700268
pyridin-3-ylmethyl octadeca-6,7-dienoate
CID 91700360
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
ethyl (3Z,6Z)-dodeca-3,6-dienoate
CID 134980276
pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
CID 91700108
pyridin-3-ylmethyl hex-2-enoate
CID 173039586
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate?
The IUPAC name of pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate (CID 91700064) is pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate.
What is the SMILES notation for pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate?
The canonical SMILES for pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate is CCCCC/C=C\C/C=C\CCCC/C=C\CC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate?
The InChIKey is KKIMNRPHVHEKGP-URZBRJKDSA-N. The full InChI is InChI=1S/C24H35NO2/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/h6-7,9-10,15-18,20-21H,2-5,8,11-14,19,22H2,1H3/b7-6-,10-9-,16-15-.
What are the key properties of pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate?
pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate has a molecular weight of 369.55 g/mol, XLogP of 6.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate is sourced from PubChem (CID 91700064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).