ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate

C11H17NO3 — CID 71381846

IUPACethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)C(C#N)CC(=O)C(C)(C)C
InChIInChI=1S/C11H17NO3/c1-5-15-10(14)8(7-12)6-9(13)11(2,3)4/h8H,5-6H2,1-4H3
InChIKeyASHLEAFKQSWUFE-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.69
Rot. Bonds4

About ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate

ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate (PubChem CID 71381846) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
PubChem CID71381846
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)C(C#N)CC(=O)C(C)(C)C
InChIInChI=1S/C11H17NO3/c1-5-15-10(14)8(7-12)6-9(13)11(2,3)4/h8H,5-6H2,1-4H3
InChIKeyASHLEAFKQSWUFE-UHFFFAOYSA-N
XLogP1.69
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate
CID 10706129
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
diethyl (2R)-2-cyanopentanedioate
CID 51381364
ethyl (2R)-2-cyano-4,4-diethoxybutanoate
CID 40640298
ethyl 3-cyano-4-oxopentanoate
CID 166446729
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
ethyl 2-cyano-5-oxopentanoate
CID 15888400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate (CID 71381846) is ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate is CCOC(=O)C(C#N)CC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate?
The InChIKey is ASHLEAFKQSWUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-15-10(14)8(7-12)6-9(13)11(2,3)4/h8H,5-6H2,1-4H3.
What are the key properties of ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate?
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate has a molecular weight of 211.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 71381846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).