ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate

C13H19NO3 — CID 11118082

IUPACethyl 2-cyano-2-(3-oxocyclohexyl)butanoate
SMILESCCOC(=O)C(C#N)(CC)C1CCCC(=O)C1
InChIInChI=1S/C13H19NO3/c1-3-13(9-14,12(16)17-4-2)10-6-5-7-11(15)8-10/h10H,3-8H2,1-2H3
InChIKeyMBYRUMRKCJRSIM-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate

ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate (PubChem CID 11118082) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-oxocyclohexyl)butanoate
PubChem CID11118082
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl 2-cyano-2-(3-oxocyclohexyl)butanoate
SMILESCCOC(=O)C(C#N)(CC)C1CCCC(=O)C1
InChIInChI=1S/C13H19NO3/c1-3-13(9-14,12(16)17-4-2)10-6-5-7-11(15)8-10/h10H,3-8H2,1-2H3
InChIKeyMBYRUMRKCJRSIM-UHFFFAOYSA-N
XLogP2.23
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate?
The IUPAC name of ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate (CID 11118082) is ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate.
What is the SMILES notation for ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate?
The canonical SMILES for ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate is CCOC(=O)C(C#N)(CC)C1CCCC(=O)C1.
What is the InChIKey of ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate?
The InChIKey is MBYRUMRKCJRSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-13(9-14,12(16)17-4-2)10-6-5-7-11(15)8-10/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate?
ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate has a molecular weight of 237.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-oxocyclohexyl)butanoate is sourced from PubChem (CID 11118082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).