ethane;5-methylhexan-3-yl pyridine-3-carboxylate

C15H25NO2 — CID 153333067

IUPACethane;5-methylhexan-3-yl pyridine-3-carboxylate
SMILESCC.CCC(CC(C)C)OC(=O)c1cccnc1
InChIInChI=1S/C13H19NO2.C2H6/c1-4-12(8-10(2)3)16-13(15)11-6-5-7-14-9-11;1-2/h5-7,9-10,12H,4,8H2,1-3H3;1-2H3
InChIKeyLVBPCTWXOQVNKZ-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.09
Rot. Bonds5

About ethane;5-methylhexan-3-yl pyridine-3-carboxylate

ethane;5-methylhexan-3-yl pyridine-3-carboxylate (PubChem CID 153333067) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethane;5-methylhexan-3-yl pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;5-methylhexan-3-yl pyridine-3-carboxylate
PubChem CID153333067
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethane;5-methylhexan-3-yl pyridine-3-carboxylate
SMILESCC.CCC(CC(C)C)OC(=O)c1cccnc1
InChIInChI=1S/C13H19NO2.C2H6/c1-4-12(8-10(2)3)16-13(15)11-6-5-7-14-9-11;1-2/h5-7,9-10,12H,4,8H2,1-3H3;1-2H3
InChIKeyLVBPCTWXOQVNKZ-UHFFFAOYSA-N
XLogP4.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl pyridine-3-carboperoxoate
CID 143721352
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
[(2S)-1-pyrazol-1-ylpropan-2-yl] pyridine-3-carboxylate
CID 97088036
[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl] pyridine-3-carboxylate
CID 99856884
(111C)methyl pyridine-3-carboxylate
CID 11309537
(propan-2-ylamino) pyridine-3-carboxylate
CID 144881639
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] pyridine-3-carboxylate
CID 9414407
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
CID 29237
5-benzoyloxyheptan-2-yl benzoate
CID 21302116

Frequently Asked Questions

What is the IUPAC name of ethane;5-methylhexan-3-yl pyridine-3-carboxylate?
The IUPAC name of ethane;5-methylhexan-3-yl pyridine-3-carboxylate (CID 153333067) is ethane;5-methylhexan-3-yl pyridine-3-carboxylate.
What is the SMILES notation for ethane;5-methylhexan-3-yl pyridine-3-carboxylate?
The canonical SMILES for ethane;5-methylhexan-3-yl pyridine-3-carboxylate is CC.CCC(CC(C)C)OC(=O)c1cccnc1.
What is the InChIKey of ethane;5-methylhexan-3-yl pyridine-3-carboxylate?
The InChIKey is LVBPCTWXOQVNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C2H6/c1-4-12(8-10(2)3)16-13(15)11-6-5-7-14-9-11;1-2/h5-7,9-10,12H,4,8H2,1-3H3;1-2H3.
What are the key properties of ethane;5-methylhexan-3-yl pyridine-3-carboxylate?
ethane;5-methylhexan-3-yl pyridine-3-carboxylate has a molecular weight of 251.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methylhexan-3-yl pyridine-3-carboxylate is sourced from PubChem (CID 153333067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).