ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate

C11H18O4 — CID 122206733

IUPACethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate
SMILESCCOC(=O)[C@H](O)[C@@H]1C[C@@H](C)CCC1=O
InChIInChI=1S/C11H18O4/c1-3-15-11(14)10(13)8-6-7(2)4-5-9(8)12/h7-8,10,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1
InChIKeyWEDWJALUFZDOFM-QXFUBDJGSA-N
MW214.26 g/mol
LogP0.92
Rot. Bonds3

About ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate

ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate (PubChem CID 122206733) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate
PubChem CID122206733
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate
SMILESCCOC(=O)[C@H](O)[C@@H]1C[C@@H](C)CCC1=O
InChIInChI=1S/C11H18O4/c1-3-15-11(14)10(13)8-6-7(2)4-5-9(8)12/h7-8,10,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1
InChIKeyWEDWJALUFZDOFM-QXFUBDJGSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate?
The IUPAC name of ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate (CID 122206733) is ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate?
The canonical SMILES for ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate is CCOC(=O)[C@H](O)[C@@H]1C[C@@H](C)CCC1=O.
What is the InChIKey of ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate?
The InChIKey is WEDWJALUFZDOFM-QXFUBDJGSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-15-11(14)10(13)8-6-7(2)4-5-9(8)12/h7-8,10,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1.
What are the key properties of ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate?
ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate has a molecular weight of 214.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate is sourced from PubChem (CID 122206733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).