ethyl 2-cyano-2-ethyl-3-methylhexanoate

C12H21NO2 — CID 45489849

IUPACethyl 2-cyano-2-ethyl-3-methylhexanoate
SMILESCCCC(C)C(C#N)(CC)C(=O)OCC
InChIInChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3
InChIKeyFOGOQVLUCORCHH-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.91
Rot. Bonds6

About ethyl 2-cyano-2-ethyl-3-methylhexanoate

ethyl 2-cyano-2-ethyl-3-methylhexanoate (PubChem CID 45489849) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl 2-cyano-2-ethyl-3-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-ethyl-3-methylhexanoate
PubChem CID45489849
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl 2-cyano-2-ethyl-3-methylhexanoate
SMILESCCCC(C)C(C#N)(CC)C(=O)OCC
InChIInChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3
InChIKeyFOGOQVLUCORCHH-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethylhexyl cyanoacetate
CID 96359
Ethyl 1-cyanocyclohexane-1-carboxylate
CID 10997650
Ethyl 2-cyanohexanoate
CID 98011
Ethyl 2-cyano-3-methylvalerate
CID 98123
Ethyl 2-cyano-2-cyclohexylacetate
CID 239612
Ethyl 1-cyanocyclopentane-1-carboxylate
CID 15688760
Ethyl 2-(1-cyanocyclohexyl)acetate
CID 10965422
Ethyl 2-cyano-3-methylhexanoate
CID 240552
Ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
CID 530301
Ethyl 2-cyano-2-propylpentanoate
CID 99502
Methyl 2-cyano-2-propylpentanoate
CID 12349932
Ethyl 2-cyano-2-(1-cyanocyclopentyl)acetate
CID 16226777

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-ethyl-3-methylhexanoate?
The IUPAC name of ethyl 2-cyano-2-ethyl-3-methylhexanoate (CID 45489849) is ethyl 2-cyano-2-ethyl-3-methylhexanoate.
What is the SMILES notation for ethyl 2-cyano-2-ethyl-3-methylhexanoate?
The canonical SMILES for ethyl 2-cyano-2-ethyl-3-methylhexanoate is CCCC(C)C(C#N)(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-2-ethyl-3-methylhexanoate?
The InChIKey is FOGOQVLUCORCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-cyano-2-ethyl-3-methylhexanoate?
ethyl 2-cyano-2-ethyl-3-methylhexanoate has a molecular weight of 211.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-ethyl-3-methylhexanoate is sourced from PubChem (CID 45489849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).