pyridin-3-ylmethyl (Z)-tetradec-9-enoate

C20H31NO2 — CID 91700112

IUPACpyridin-3-ylmethyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(22)23-18-19-14-13-16-21-17-19/h5-6,13-14,16-17H,2-4,7-12,15,18H2,1H3/b6-5-
InChIKeyQGSKQUGWLIHTRQ-WAYWQWQTSA-N
MW317.47 g/mol
LogP5.60
Rot. Bonds13

About pyridin-3-ylmethyl (Z)-tetradec-9-enoate

pyridin-3-ylmethyl (Z)-tetradec-9-enoate (PubChem CID 91700112) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is pyridin-3-ylmethyl (Z)-tetradec-9-enoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (Z)-tetradec-9-enoate
PubChem CID91700112
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Namepyridin-3-ylmethyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(22)23-18-19-14-13-16-21-17-19/h5-6,13-14,16-17H,2-4,7-12,15,18H2,1H3/b6-5-
InChIKeyQGSKQUGWLIHTRQ-WAYWQWQTSA-N
XLogP5.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.60
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 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 dec-9-enoate
CID 91700049
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219
pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
CID 91700108
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (Z)-tetradec-9-enoate?
The IUPAC name of pyridin-3-ylmethyl (Z)-tetradec-9-enoate (CID 91700112) is pyridin-3-ylmethyl (Z)-tetradec-9-enoate.
What is the SMILES notation for pyridin-3-ylmethyl (Z)-tetradec-9-enoate?
The canonical SMILES for pyridin-3-ylmethyl (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl (Z)-tetradec-9-enoate?
The InChIKey is QGSKQUGWLIHTRQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(22)23-18-19-14-13-16-21-17-19/h5-6,13-14,16-17H,2-4,7-12,15,18H2,1H3/b6-5-.
What are the key properties of pyridin-3-ylmethyl (Z)-tetradec-9-enoate?
pyridin-3-ylmethyl (Z)-tetradec-9-enoate has a molecular weight of 317.47 g/mol, XLogP of 5.60, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (Z)-tetradec-9-enoate is sourced from PubChem (CID 91700112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).