ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile

C32H59N3O2 — CID 160566138

IUPACethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile
SMILESCCC[C@@H](C)CC(C#N)CC(=O)OCC.CCC[C@@H](C)C[C@@H](C#N)CC.CCC[C@@H](C)C[C@H](C#N)CC
InChIInChI=1S/C12H21NO2.2C10H19N/c1-4-6-10(3)7-11(9-13)8-12(14)15-5-2;2*1-4-6-9(3)7-10(5-2)8-11/h10-11H,4-8H2,1-3H3;2*9-10H,4-7H2,1-3H3/t10-,11?;9-,10+;9-,10-/m111/s1
InChIKeyQZYGGDPDCZNUEV-KLROIDRQSA-N
MW517.84 g/mol
LogP9.63
Rot. Bonds17

About ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile

ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile (PubChem CID 160566138) has the molecular formula C32H59N3O2 and a molecular weight of 517.84 g/mol. Its IUPAC name is ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile.

Molecular Properties

Compound Nameethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile
PubChem CID160566138
Molecular FormulaC32H59N3O2
Molecular Weight517.84 g/mol
Exact Mass517.46
IUPAC Nameethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile
SMILESCCC[C@@H](C)CC(C#N)CC(=O)OCC.CCC[C@@H](C)C[C@@H](C#N)CC.CCC[C@@H](C)C[C@H](C#N)CC
InChIInChI=1S/C12H21NO2.2C10H19N/c1-4-6-10(3)7-11(9-13)8-12(14)15-5-2;2*1-4-6-9(3)7-10(5-2)8-11/h10-11H,4-8H2,1-3H3;2*9-10H,4-7H2,1-3H3/t10-,11?;9-,10+;9-,10-/m111/s1
InChIKeyQZYGGDPDCZNUEV-KLROIDRQSA-N
XLogP9.63
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-cyanohexanoate
CID 129391759
sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride
CID 157198841
ethyl (3R)-3-methylpentanoate
CID 7567160
diethyl 4-cyanoheptanedioate
CID 14911872
ethyl (3S)-3-cyano-4-formyloxybutanoate
CID 87918630
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl (2S)-2-amino-4-methylhexanoate
CID 86635246
diethyl (2R)-2-cyanopentanedioate
CID 51381364
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile?
The IUPAC name of ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile (CID 160566138) is ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile.
What is the SMILES notation for ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile?
The canonical SMILES for ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile is CCC[C@@H](C)CC(C#N)CC(=O)OCC.CCC[C@@H](C)C[C@@H](C#N)CC.CCC[C@@H](C)C[C@H](C#N)CC.
What is the InChIKey of ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile?
The InChIKey is QZYGGDPDCZNUEV-KLROIDRQSA-N. The full InChI is InChI=1S/C12H21NO2.2C10H19N/c1-4-6-10(3)7-11(9-13)8-12(14)15-5-2;2*1-4-6-9(3)7-10(5-2)8-11/h10-11H,4-8H2,1-3H3;2*9-10H,4-7H2,1-3H3/t10-,11?;9-,10+;9-,10-/m111/s1.
What are the key properties of ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile?
ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile has a molecular weight of 517.84 g/mol, XLogP of 9.63, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile is sourced from PubChem (CID 160566138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).