pyridin-3-ylmethyl octadeca-6,7-dienoate

C24H37NO2 — CID 91700360

IUPACpyridin-3-ylmethyl octadeca-6,7-dienoate
SMILESCCCCCCCCCCC=C=CCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C24H37NO2/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/h11,13,17-18,20-21H,2-10,14-16,19,22H2,1H3
InChIKeyFWKQBOOVDBWFOC-UHFFFAOYSA-N
MW371.57 g/mol
LogP6.93
Rot. Bonds16

About pyridin-3-ylmethyl octadeca-6,7-dienoate

pyridin-3-ylmethyl octadeca-6,7-dienoate (PubChem CID 91700360) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is pyridin-3-ylmethyl octadeca-6,7-dienoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl octadeca-6,7-dienoate
PubChem CID91700360
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Namepyridin-3-ylmethyl octadeca-6,7-dienoate
SMILESCCCCCCCCCCC=C=CCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C24H37NO2/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/h11,13,17-18,20-21H,2-10,14-16,19,22H2,1H3
InChIKeyFWKQBOOVDBWFOC-UHFFFAOYSA-N
XLogP6.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-ylmethyl octadeca-10,11-dienoate
CID 91700268
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
pyridin-3-ylmethyl dec-9-enoate
CID 91700049
pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
CID 91700108
pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate
CID 91700064
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl octadeca-6,7-dienoate?
The IUPAC name of pyridin-3-ylmethyl octadeca-6,7-dienoate (CID 91700360) is pyridin-3-ylmethyl octadeca-6,7-dienoate.
What is the SMILES notation for pyridin-3-ylmethyl octadeca-6,7-dienoate?
The canonical SMILES for pyridin-3-ylmethyl octadeca-6,7-dienoate is CCCCCCCCCCC=C=CCCCCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl octadeca-6,7-dienoate?
The InChIKey is FWKQBOOVDBWFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO2/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/h11,13,17-18,20-21H,2-10,14-16,19,22H2,1H3.
What are the key properties of pyridin-3-ylmethyl octadeca-6,7-dienoate?
pyridin-3-ylmethyl octadeca-6,7-dienoate has a molecular weight of 371.57 g/mol, XLogP of 6.93, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl octadeca-6,7-dienoate is sourced from PubChem (CID 91700360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).