propan-2-yl 2-cyano-2-methyl-5-oxohexanoate

C11H17NO3 — CID 14568329

IUPACpropan-2-yl 2-cyano-2-methyl-5-oxohexanoate
SMILESCC(=O)CCC(C)(C#N)C(=O)OC(C)C
InChIInChI=1S/C11H17NO3/c1-8(2)15-10(14)11(4,7-12)6-5-9(3)13/h8H,5-6H2,1-4H3
InChIKeyJDAFXNYOJLWUNA-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.84
Rot. Bonds5

About propan-2-yl 2-cyano-2-methyl-5-oxohexanoate

propan-2-yl 2-cyano-2-methyl-5-oxohexanoate (PubChem CID 14568329) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is propan-2-yl 2-cyano-2-methyl-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-2-methyl-5-oxohexanoate
PubChem CID14568329
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namepropan-2-yl 2-cyano-2-methyl-5-oxohexanoate
SMILESCC(=O)CCC(C)(C#N)C(=O)OC(C)C
InChIInChI=1S/C11H17NO3/c1-8(2)15-10(14)11(4,7-12)6-5-9(3)13/h8H,5-6H2,1-4H3
InChIKeyJDAFXNYOJLWUNA-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-2-methyl-5-oxohexanoate?
The IUPAC name of propan-2-yl 2-cyano-2-methyl-5-oxohexanoate (CID 14568329) is propan-2-yl 2-cyano-2-methyl-5-oxohexanoate.
What is the SMILES notation for propan-2-yl 2-cyano-2-methyl-5-oxohexanoate?
The canonical SMILES for propan-2-yl 2-cyano-2-methyl-5-oxohexanoate is CC(=O)CCC(C)(C#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-cyano-2-methyl-5-oxohexanoate?
The InChIKey is JDAFXNYOJLWUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(2)15-10(14)11(4,7-12)6-5-9(3)13/h8H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 2-cyano-2-methyl-5-oxohexanoate?
propan-2-yl 2-cyano-2-methyl-5-oxohexanoate has a molecular weight of 211.26 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-2-methyl-5-oxohexanoate is sourced from PubChem (CID 14568329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).