ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate

C12H21NO2 — CID 58052006

IUPACethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
SMILESCCOC(=O)C(CC)[C@H](C#N)CC(C)C
InChIInChI=1S/C12H21NO2/c1-5-11(12(14)15-6-2)10(8-13)7-9(3)4/h9-11H,5-7H2,1-4H3/t10-,11?/m0/s1
InChIKeyZZQTUCCOVLGKDS-VUWPPUDQSA-N
MW211.30 g/mol
LogP2.76
Rot. Bonds6

About ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate

ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate (PubChem CID 58052006) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
PubChem CID58052006
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
SMILESCCOC(=O)C(CC)[C@H](C#N)CC(C)C
InChIInChI=1S/C12H21NO2/c1-5-11(12(14)15-6-2)10(8-13)7-9(3)4/h9-11H,5-7H2,1-4H3/t10-,11?/m0/s1
InChIKeyZZQTUCCOVLGKDS-VUWPPUDQSA-N
XLogP2.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride
CID 173003333
ethyl 2-acetyl-3-cyano-5-methylhexanoate
CID 58332766
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
2-(1-cyano-3-methylbutyl)propanedioic acid
CID 11651328
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
ethyl 3-amino-2-ethylbutanoate
CID 123616344
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
triethyl butane-1,1,2-tricarboxylate
CID 21331229
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate?
The IUPAC name of ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate (CID 58052006) is ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate.
What is the SMILES notation for ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate?
The canonical SMILES for ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate is CCOC(=O)C(CC)[C@H](C#N)CC(C)C.
What is the InChIKey of ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate?
The InChIKey is ZZQTUCCOVLGKDS-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-11(12(14)15-6-2)10(8-13)7-9(3)4/h9-11H,5-7H2,1-4H3/t10-,11?/m0/s1.
What are the key properties of ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate?
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate has a molecular weight of 211.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate is sourced from PubChem (CID 58052006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).