ethyl 2-cyano-4-ethyl-3-oxohexanoate

C11H17NO3 — CID 91117110

IUPACethyl 2-cyano-4-ethyl-3-oxohexanoate
SMILESCCOC(=O)C(C#N)C(=O)C(CC)CC
InChIInChI=1S/C11H17NO3/c1-4-8(5-2)10(13)9(7-12)11(14)15-6-3/h8-9H,4-6H2,1-3H3
InChIKeyPTAMICVOCRYGTA-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.69
Rot. Bonds6

About ethyl 2-cyano-4-ethyl-3-oxohexanoate

ethyl 2-cyano-4-ethyl-3-oxohexanoate (PubChem CID 91117110) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-cyano-4-ethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-ethyl-3-oxohexanoate
PubChem CID91117110
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 2-cyano-4-ethyl-3-oxohexanoate
SMILESCCOC(=O)C(C#N)C(=O)C(CC)CC
InChIInChI=1S/C11H17NO3/c1-4-8(5-2)10(13)9(7-12)11(14)15-6-3/h8-9H,4-6H2,1-3H3
InChIKeyPTAMICVOCRYGTA-UHFFFAOYSA-N
XLogP1.69
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate
CID 90726071
ethyl 2-cyano-3-methylidenepent-4-enoate
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CID 175348208
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
CID 6955332
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-3,3-dimethylpentanoate
CID 15446073
ethyl 2-cyano-2-(2-methoxyethoxy)acetate
CID 175231971
ethyl 2-[bis(cyanomethyl)amino]butanoate
CID 64661054
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-ethyl-3-oxohexanoate?
The IUPAC name of ethyl 2-cyano-4-ethyl-3-oxohexanoate (CID 91117110) is ethyl 2-cyano-4-ethyl-3-oxohexanoate.
What is the SMILES notation for ethyl 2-cyano-4-ethyl-3-oxohexanoate?
The canonical SMILES for ethyl 2-cyano-4-ethyl-3-oxohexanoate is CCOC(=O)C(C#N)C(=O)C(CC)CC.
What is the InChIKey of ethyl 2-cyano-4-ethyl-3-oxohexanoate?
The InChIKey is PTAMICVOCRYGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-8(5-2)10(13)9(7-12)11(14)15-6-3/h8-9H,4-6H2,1-3H3.
What are the key properties of ethyl 2-cyano-4-ethyl-3-oxohexanoate?
ethyl 2-cyano-4-ethyl-3-oxohexanoate has a molecular weight of 211.26 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-ethyl-3-oxohexanoate is sourced from PubChem (CID 91117110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).