pyridin-2-ylmethyl 5-oxooctadecanoate

C24H39NO3 — CID 91700204

IUPACpyridin-2-ylmethyl 5-oxooctadecanoate
SMILESCCCCCCCCCCCCCC(=O)CCCC(=O)OCc1ccccn1
InChIInChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-23(26)18-15-19-24(27)28-21-22-16-13-14-20-25-22/h13-14,16,20H,2-12,15,17-19,21H2,1H3
InChIKeyNVDGKQZWRLGWFF-UHFFFAOYSA-N
MW389.58 g/mol
LogP6.57
Rot. Bonds18

About pyridin-2-ylmethyl 5-oxooctadecanoate

pyridin-2-ylmethyl 5-oxooctadecanoate (PubChem CID 91700204) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is pyridin-2-ylmethyl 5-oxooctadecanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 5-oxooctadecanoate
PubChem CID91700204
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Namepyridin-2-ylmethyl 5-oxooctadecanoate
SMILESCCCCCCCCCCCCCC(=O)CCCC(=O)OCc1ccccn1
InChIInChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-23(26)18-15-19-24(27)28-21-22-16-13-14-20-25-22/h13-14,16,20H,2-12,15,17-19,21H2,1H3
InChIKeyNVDGKQZWRLGWFF-UHFFFAOYSA-N
XLogP6.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 62622628
ethyl 12-pyridin-2-yldodecanoate
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[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
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undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
CID 177302508
benzyl heptadecanoate
CID 522569
pyridin-2-yl hexadecanoate;hydrochloride
CID 70209736
[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]methyl hexadecanoate
CID 10810490
(2-decanoyloxy-1,2-dipyridin-2-ylethenyl) decanoate
CID 54192954
pyridin-2-ylmethyl (E)-hept-2-enoate
CID 11053158
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
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CID 102384709

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 5-oxooctadecanoate?
The IUPAC name of pyridin-2-ylmethyl 5-oxooctadecanoate (CID 91700204) is pyridin-2-ylmethyl 5-oxooctadecanoate.
What is the SMILES notation for pyridin-2-ylmethyl 5-oxooctadecanoate?
The canonical SMILES for pyridin-2-ylmethyl 5-oxooctadecanoate is CCCCCCCCCCCCCC(=O)CCCC(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 5-oxooctadecanoate?
The InChIKey is NVDGKQZWRLGWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-23(26)18-15-19-24(27)28-21-22-16-13-14-20-25-22/h13-14,16,20H,2-12,15,17-19,21H2,1H3.
What are the key properties of pyridin-2-ylmethyl 5-oxooctadecanoate?
pyridin-2-ylmethyl 5-oxooctadecanoate has a molecular weight of 389.58 g/mol, XLogP of 6.57, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 5-oxooctadecanoate is sourced from PubChem (CID 91700204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).