pyridin-3-ylmethyl (Z)-nonadec-11-enoate

C25H41NO2 — CID 91700109

IUPACpyridin-3-ylmethyl (Z)-nonadec-11-enoate
SMILESCCCCCCC/C=C\CCCCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(27)28-23-24-19-18-21-26-22-24/h8-9,18-19,21-22H,2-7,10-17,20,23H2,1H3/b9-8-
InChIKeyJWSQILITBVXPTH-HJWRWDBZSA-N
MW387.61 g/mol
LogP7.55
Rot. Bonds18

About pyridin-3-ylmethyl (Z)-nonadec-11-enoate

pyridin-3-ylmethyl (Z)-nonadec-11-enoate (PubChem CID 91700109) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is pyridin-3-ylmethyl (Z)-nonadec-11-enoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (Z)-nonadec-11-enoate
PubChem CID91700109
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Namepyridin-3-ylmethyl (Z)-nonadec-11-enoate
SMILESCCCCCCC/C=C\CCCCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(27)28-23-24-19-18-21-26-22-24/h8-9,18-19,21-22H,2-7,10-17,20,23H2,1H3/b9-8-
InChIKeyJWSQILITBVXPTH-HJWRWDBZSA-N
XLogP7.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 57.55
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)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl octadeca-10,11-dienoate
CID 91700268
pyridin-3-ylmethyl octadeca-6,7-dienoate
CID 91700360
pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate
CID 91700064
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
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (Z)-nonadec-11-enoate?
The IUPAC name of pyridin-3-ylmethyl (Z)-nonadec-11-enoate (CID 91700109) is pyridin-3-ylmethyl (Z)-nonadec-11-enoate.
What is the SMILES notation for pyridin-3-ylmethyl (Z)-nonadec-11-enoate?
The canonical SMILES for pyridin-3-ylmethyl (Z)-nonadec-11-enoate is CCCCCCC/C=C\CCCCCCCCCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl (Z)-nonadec-11-enoate?
The InChIKey is JWSQILITBVXPTH-HJWRWDBZSA-N. The full InChI is InChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(27)28-23-24-19-18-21-26-22-24/h8-9,18-19,21-22H,2-7,10-17,20,23H2,1H3/b9-8-.
What are the key properties of pyridin-3-ylmethyl (Z)-nonadec-11-enoate?
pyridin-3-ylmethyl (Z)-nonadec-11-enoate has a molecular weight of 387.61 g/mol, XLogP of 7.55, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (Z)-nonadec-11-enoate is sourced from PubChem (CID 91700109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).