butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate

C12H15NO3 — CID 122551633

IUPACbutyl 2-ethenyl-3-hydroxypyridine-4-carboxylate
SMILESC=Cc1nccc(C(=O)OCCCC)c1O
InChIInChI=1S/C12H15NO3/c1-3-5-8-16-12(15)9-6-7-13-10(4-2)11(9)14/h4,6-7,14H,2-3,5,8H2,1H3
InChIKeyZWSJTVLVTWEWPA-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.39
Rot. Bonds5

About butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate

butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate (PubChem CID 122551633) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-ethenyl-3-hydroxypyridine-4-carboxylate
PubChem CID122551633
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namebutyl 2-ethenyl-3-hydroxypyridine-4-carboxylate
SMILESC=Cc1nccc(C(=O)OCCCC)c1O
InChIInChI=1S/C12H15NO3/c1-3-5-8-16-12(15)9-6-7-13-10(4-2)11(9)14/h4,6-7,14H,2-3,5,8H2,1H3
InChIKeyZWSJTVLVTWEWPA-UHFFFAOYSA-N
XLogP2.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-chloropyridine-3-carboxylate
CID 11310412
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
decyl 2-ethenylbenzoate
CID 139672721
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
butyl 2,4,5-trihydroxybenzoate
CID 139941755

Frequently Asked Questions

What is the IUPAC name of butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate?
The IUPAC name of butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate (CID 122551633) is butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate.
What is the SMILES notation for butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate?
The canonical SMILES for butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate is C=Cc1nccc(C(=O)OCCCC)c1O.
What is the InChIKey of butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate?
The InChIKey is ZWSJTVLVTWEWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-5-8-16-12(15)9-6-7-13-10(4-2)11(9)14/h4,6-7,14H,2-3,5,8H2,1H3.
What are the key properties of butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate?
butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethenyl-3-hydroxypyridine-4-carboxylate is sourced from PubChem (CID 122551633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).