ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate

C14H24O4 — CID 122206729

IUPACethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
SMILESCCOC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C14H24O4/c1-5-18-13(17)12(16)10-8-9(14(2,3)4)6-7-11(10)15/h9-10,12,16H,5-8H2,1-4H3/t9-,10+,12+/m0/s1
InChIKeyZYWHBLAICABJJH-HOSYDEDBSA-N
MW256.34 g/mol
LogP1.94
Rot. Bonds3

About ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate

ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate (PubChem CID 122206729) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
PubChem CID122206729
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
SMILESCCOC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C14H24O4/c1-5-18-13(17)12(16)10-8-9(14(2,3)4)6-7-11(10)15/h9-10,12,16H,5-8H2,1-4H3/t9-,10+,12+/m0/s1
InChIKeyZYWHBLAICABJJH-HOSYDEDBSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate?
The IUPAC name of ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate (CID 122206729) is ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate is CCOC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O.
What is the InChIKey of ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate?
The InChIKey is ZYWHBLAICABJJH-HOSYDEDBSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-18-13(17)12(16)10-8-9(14(2,3)4)6-7-11(10)15/h9-10,12,16H,5-8H2,1-4H3/t9-,10+,12+/m0/s1.
What are the key properties of ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate?
ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate has a molecular weight of 256.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate is sourced from PubChem (CID 122206729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).