ethyl 12-pyridin-2-yldodecanoate

C19H31NO2 — CID 3298183

IUPACethyl 12-pyridin-2-yldodecanoate
SMILESCCOC(=O)CCCCCCCCCCCc1ccccn1
InChIInChI=1S/C19H31NO2/c1-2-22-19(21)16-11-9-7-5-3-4-6-8-10-14-18-15-12-13-17-20-18/h12-13,15,17H,2-11,14,16H2,1H3
InChIKeyIBVDOHOCXGUIHF-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.09
Rot. Bonds13

About ethyl 12-pyridin-2-yldodecanoate

ethyl 12-pyridin-2-yldodecanoate (PubChem CID 3298183) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is ethyl 12-pyridin-2-yldodecanoate.

Molecular Properties

Compound Nameethyl 12-pyridin-2-yldodecanoate
PubChem CID3298183
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nameethyl 12-pyridin-2-yldodecanoate
SMILESCCOC(=O)CCCCCCCCCCCc1ccccn1
InChIInChI=1S/C19H31NO2/c1-2-22-19(21)16-11-9-7-5-3-4-6-8-10-14-18-15-12-13-17-20-18/h12-13,15,17H,2-11,14,16H2,1H3
InChIKeyIBVDOHOCXGUIHF-UHFFFAOYSA-N
XLogP5.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.09
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

6-pyridin-2-ylhexanoate
CID 7109691
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide
CID 21409997
2-undecylpyridine
CID 66882765
ethyl 3-(2-pyridin-2-ylethoxy)butanoate
CID 115001946
(tetrabutyl-λ5-phosphanyl) (Z)-18-pyridin-2-yloctadec-9-enoate
CID 154586029
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
2-hexadecylpyridine;hydrate
CID 141211108

Frequently Asked Questions

What is the IUPAC name of ethyl 12-pyridin-2-yldodecanoate?
The IUPAC name of ethyl 12-pyridin-2-yldodecanoate (CID 3298183) is ethyl 12-pyridin-2-yldodecanoate.
What is the SMILES notation for ethyl 12-pyridin-2-yldodecanoate?
The canonical SMILES for ethyl 12-pyridin-2-yldodecanoate is CCOC(=O)CCCCCCCCCCCc1ccccn1.
What is the InChIKey of ethyl 12-pyridin-2-yldodecanoate?
The InChIKey is IBVDOHOCXGUIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-2-22-19(21)16-11-9-7-5-3-4-6-8-10-14-18-15-12-13-17-20-18/h12-13,15,17H,2-11,14,16H2,1H3.
What are the key properties of ethyl 12-pyridin-2-yldodecanoate?
ethyl 12-pyridin-2-yldodecanoate has a molecular weight of 305.46 g/mol, XLogP of 5.09, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-pyridin-2-yldodecanoate is sourced from PubChem (CID 3298183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).