butyl 2,6-dimethylpyridine-4-carboxylate

C12H17NO2 — CID 66665942

IUPACbutyl 2,6-dimethylpyridine-4-carboxylate
SMILESCCCCOC(=O)c1cc(C)nc(C)c1
InChIInChI=1S/C12H17NO2/c1-4-5-6-15-12(14)11-7-9(2)13-10(3)8-11/h7-8H,4-6H2,1-3H3
InChIKeyTYMWXHPJKQNUIC-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.66
Rot. Bonds4

About butyl 2,6-dimethylpyridine-4-carboxylate

butyl 2,6-dimethylpyridine-4-carboxylate (PubChem CID 66665942) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is butyl 2,6-dimethylpyridine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2,6-dimethylpyridine-4-carboxylate
PubChem CID66665942
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namebutyl 2,6-dimethylpyridine-4-carboxylate
SMILESCCCCOC(=O)c1cc(C)nc(C)c1
InChIInChI=1S/C12H17NO2/c1-4-5-6-15-12(14)11-7-9(2)13-10(3)8-11/h7-8H,4-6H2,1-3H3
InChIKeyTYMWXHPJKQNUIC-UHFFFAOYSA-N
XLogP2.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.66
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

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
(111C)butyl benzoate
CID 11994383
decyl 3,5-diaminobenzoate
CID 22501528
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032

Frequently Asked Questions

What is the IUPAC name of butyl 2,6-dimethylpyridine-4-carboxylate?
The IUPAC name of butyl 2,6-dimethylpyridine-4-carboxylate (CID 66665942) is butyl 2,6-dimethylpyridine-4-carboxylate.
What is the SMILES notation for butyl 2,6-dimethylpyridine-4-carboxylate?
The canonical SMILES for butyl 2,6-dimethylpyridine-4-carboxylate is CCCCOC(=O)c1cc(C)nc(C)c1.
What is the InChIKey of butyl 2,6-dimethylpyridine-4-carboxylate?
The InChIKey is TYMWXHPJKQNUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-6-15-12(14)11-7-9(2)13-10(3)8-11/h7-8H,4-6H2,1-3H3.
What are the key properties of butyl 2,6-dimethylpyridine-4-carboxylate?
butyl 2,6-dimethylpyridine-4-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,6-dimethylpyridine-4-carboxylate is sourced from PubChem (CID 66665942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).