3-butylpyridine;ethyl dodecanoate;hydrobromide

C23H42BrNO2 — CID 175058643

IUPAC3-butylpyridine;ethyl dodecanoate;hydrobromide
SMILESBr.CCCCCCCCCCCC(=O)OCC.CCCCc1cccnc1
InChIInChI=1S/C14H28O2.C9H13N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2;1-2-3-5-9-6-4-7-10-8-9;/h3-13H2,1-2H3;4,6-8H,2-3,5H2,1H3;1H
InChIKeyZHADOBYOTXGOKX-UHFFFAOYSA-N
MW444.50 g/mol
LogP7.47
Rot. Bonds14

About 3-butylpyridine;ethyl dodecanoate;hydrobromide

3-butylpyridine;ethyl dodecanoate;hydrobromide (PubChem CID 175058643) has the molecular formula C23H42BrNO2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-butylpyridine;ethyl dodecanoate;hydrobromide.

Molecular Properties

Compound Name3-butylpyridine;ethyl dodecanoate;hydrobromide
PubChem CID175058643
Molecular FormulaC23H42BrNO2
Molecular Weight444.50 g/mol
Exact Mass443.24
IUPAC Name3-butylpyridine;ethyl dodecanoate;hydrobromide
SMILESBr.CCCCCCCCCCCC(=O)OCC.CCCCc1cccnc1
InChIInChI=1S/C14H28O2.C9H13N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2;1-2-3-5-9-6-4-7-10-8-9;/h3-13H2,1-2H3;4,6-8H,2-3,5H2,1H3;1H
InChIKeyZHADOBYOTXGOKX-UHFFFAOYSA-N
XLogP7.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 57.47
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

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pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
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pyridin-3-ylmethyl octadeca-10,11-dienoate
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ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
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Frequently Asked Questions

What is the IUPAC name of 3-butylpyridine;ethyl dodecanoate;hydrobromide?
The IUPAC name of 3-butylpyridine;ethyl dodecanoate;hydrobromide (CID 175058643) is 3-butylpyridine;ethyl dodecanoate;hydrobromide.
What is the SMILES notation for 3-butylpyridine;ethyl dodecanoate;hydrobromide?
The canonical SMILES for 3-butylpyridine;ethyl dodecanoate;hydrobromide is Br.CCCCCCCCCCCC(=O)OCC.CCCCc1cccnc1.
What is the InChIKey of 3-butylpyridine;ethyl dodecanoate;hydrobromide?
The InChIKey is ZHADOBYOTXGOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C9H13N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2;1-2-3-5-9-6-4-7-10-8-9;/h3-13H2,1-2H3;4,6-8H,2-3,5H2,1H3;1H.
What are the key properties of 3-butylpyridine;ethyl dodecanoate;hydrobromide?
3-butylpyridine;ethyl dodecanoate;hydrobromide has a molecular weight of 444.50 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylpyridine;ethyl dodecanoate;hydrobromide is sourced from PubChem (CID 175058643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).