ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate

C10H15NO3 — CID 11805661

IUPACethyl (2R)-2-cyano-2-methyl-5-oxohexanoate
SMILESCCOC(=O)[C@@](C)(C#N)CCC(C)=O
InChIInChI=1S/C10H15NO3/c1-4-14-9(13)10(3,7-11)6-5-8(2)12/h4-6H2,1-3H3/t10-/m1/s1
InChIKeyJLXXVFUSWMKFBL-SNVBAGLBSA-N
MW197.23 g/mol
LogP1.45
Rot. Bonds5

About ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate

ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate (PubChem CID 11805661) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-2-methyl-5-oxohexanoate
PubChem CID11805661
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl (2R)-2-cyano-2-methyl-5-oxohexanoate
SMILESCCOC(=O)[C@@](C)(C#N)CCC(C)=O
InChIInChI=1S/C10H15NO3/c1-4-14-9(13)10(3,7-11)6-5-8(2)12/h4-6H2,1-3H3/t10-/m1/s1
InChIKeyJLXXVFUSWMKFBL-SNVBAGLBSA-N
XLogP1.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate?
The IUPAC name of ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate (CID 11805661) is ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate?
The canonical SMILES for ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate is CCOC(=O)[C@@](C)(C#N)CCC(C)=O.
What is the InChIKey of ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate?
The InChIKey is JLXXVFUSWMKFBL-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-14-9(13)10(3,7-11)6-5-8(2)12/h4-6H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate?
ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate has a molecular weight of 197.23 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-2-methyl-5-oxohexanoate is sourced from PubChem (CID 11805661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).