ethyl 2-acetyl-3-cyano-5-methylhexanoate

C12H19NO3 — CID 58332766

IUPACethyl 2-acetyl-3-cyano-5-methylhexanoate
SMILESCCOC(=O)C(C(C)=O)C(C#N)CC(C)C
InChIInChI=1S/C12H19NO3/c1-5-16-12(15)11(9(4)14)10(7-13)6-8(2)3/h8,10-11H,5-6H2,1-4H3
InChIKeyLQAVCYKIJZKKMF-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.94
Rot. Bonds6

About ethyl 2-acetyl-3-cyano-5-methylhexanoate

ethyl 2-acetyl-3-cyano-5-methylhexanoate (PubChem CID 58332766) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-acetyl-3-cyano-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-cyano-5-methylhexanoate
PubChem CID58332766
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 2-acetyl-3-cyano-5-methylhexanoate
SMILESCCOC(=O)C(C(C)=O)C(C#N)CC(C)C
InChIInChI=1S/C12H19NO3/c1-5-16-12(15)11(9(4)14)10(7-13)6-8(2)3/h8,10-11H,5-6H2,1-4H3
InChIKeyLQAVCYKIJZKKMF-UHFFFAOYSA-N
XLogP1.94
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride
CID 173003333
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
2-(1-cyano-3-methylbutyl)propanedioic acid
CID 11651328
ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate
CID 122657094
diethyl 2,4-dicyanopentanedioate
CID 15932776
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
CID 121223182
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
ethyl (2R)-4-methyl-2-propan-2-yloxypentanoate
CID 89114303
[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
CID 6994014
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-cyano-5-methylhexanoate?
The IUPAC name of ethyl 2-acetyl-3-cyano-5-methylhexanoate (CID 58332766) is ethyl 2-acetyl-3-cyano-5-methylhexanoate.
What is the SMILES notation for ethyl 2-acetyl-3-cyano-5-methylhexanoate?
The canonical SMILES for ethyl 2-acetyl-3-cyano-5-methylhexanoate is CCOC(=O)C(C(C)=O)C(C#N)CC(C)C.
What is the InChIKey of ethyl 2-acetyl-3-cyano-5-methylhexanoate?
The InChIKey is LQAVCYKIJZKKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-16-12(15)11(9(4)14)10(7-13)6-8(2)3/h8,10-11H,5-6H2,1-4H3.
What are the key properties of ethyl 2-acetyl-3-cyano-5-methylhexanoate?
ethyl 2-acetyl-3-cyano-5-methylhexanoate has a molecular weight of 225.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-cyano-5-methylhexanoate is sourced from PubChem (CID 58332766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).