[(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate

C12H17NO3 — CID 12020947

IUPAC[(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate
SMILESCC(=O)O[C@@H](C#N)C[C@]1(C)CCCCC1=O
InChIInChI=1S/C12H17NO3/c1-9(14)16-10(8-13)7-12(2)6-4-3-5-11(12)15/h10H,3-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyZYSONKDYPYVEQW-PWSUYJOCSA-N
MW223.27 g/mol
LogP1.98
Rot. Bonds3

About [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate

[(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate (PubChem CID 12020947) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate
PubChem CID12020947
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name[(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate
SMILESCC(=O)O[C@@H](C#N)C[C@]1(C)CCCCC1=O
InChIInChI=1S/C12H17NO3/c1-9(14)16-10(8-13)7-12(2)6-4-3-5-11(12)15/h10H,3-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyZYSONKDYPYVEQW-PWSUYJOCSA-N
XLogP1.98
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate?
The IUPAC name of [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate (CID 12020947) is [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate.
What is the SMILES notation for [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate?
The canonical SMILES for [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate is CC(=O)O[C@@H](C#N)C[C@]1(C)CCCCC1=O.
What is the InChIKey of [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate?
The InChIKey is ZYSONKDYPYVEQW-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(14)16-10(8-13)7-12(2)6-4-3-5-11(12)15/h10H,3-7H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate?
[(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate has a molecular weight of 223.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate is sourced from PubChem (CID 12020947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).