ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate

C11H17NO3 — CID 121223182

IUPACethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
SMILESCCOC(=O)C(C#N)C(C)C(C)C(C)=O
InChIInChI=1S/C11H17NO3/c1-5-15-11(14)10(6-12)8(3)7(2)9(4)13/h7-8,10H,5H2,1-4H3
InChIKeyHTNSNUATIUDBFP-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.55
Rot. Bonds5

About ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate

ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate (PubChem CID 121223182) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
PubChem CID121223182
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
SMILESCCOC(=O)C(C#N)C(C)C(C)C(C)=O
InChIInChI=1S/C11H17NO3/c1-5-15-11(14)10(6-12)8(3)7(2)9(4)13/h7-8,10H,5H2,1-4H3
InChIKeyHTNSNUATIUDBFP-UHFFFAOYSA-N
XLogP1.55
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
2-acetyl-3-methyl-4-oxopentanenitrile
CID 59930332
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
ethyl 3-but-3-enyl-2-cyanohept-6-enoate
CID 117060496
diethyl 2-cyano-3-pentylbutanedioate
CID 12743785
ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
CID 13020920
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl 2-acetyl-3-cyano-5-methylhexanoate
CID 58332766
3,4,5-trimethylheptan-2-one
CID 71402381
diethyl 2,4-dicyanopentanedioate
CID 15932776
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
CID 6955332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate?
The IUPAC name of ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate (CID 121223182) is ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate.
What is the SMILES notation for ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate?
The canonical SMILES for ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate is CCOC(=O)C(C#N)C(C)C(C)C(C)=O.
What is the InChIKey of ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate?
The InChIKey is HTNSNUATIUDBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-15-11(14)10(6-12)8(3)7(2)9(4)13/h7-8,10H,5H2,1-4H3.
What are the key properties of ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate?
ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate has a molecular weight of 211.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate is sourced from PubChem (CID 121223182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).