ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate

C13H22O4 — CID 154715226

IUPACethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate
SMILESCCC[C@]1(O)C[C@H](C(=O)OCC)[C@@H](CC)C1=O
InChIInChI=1S/C13H22O4/c1-4-7-13(16)8-10(12(15)17-6-3)9(5-2)11(13)14/h9-10,16H,4-8H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeyKOKQRWDOUWPGEX-NRUUGDAUSA-N
MW242.31 g/mol
LogP1.70
Rot. Bonds5

About ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate

ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate (PubChem CID 154715226) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate
PubChem CID154715226
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate
SMILESCCC[C@]1(O)C[C@H](C(=O)OCC)[C@@H](CC)C1=O
InChIInChI=1S/C13H22O4/c1-4-7-13(16)8-10(12(15)17-6-3)9(5-2)11(13)14/h9-10,16H,4-8H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeyKOKQRWDOUWPGEX-NRUUGDAUSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate (CID 154715226) is ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate is CCC[C@]1(O)C[C@H](C(=O)OCC)[C@@H](CC)C1=O.
What is the InChIKey of ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate?
The InChIKey is KOKQRWDOUWPGEX-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-7-13(16)8-10(12(15)17-6-3)9(5-2)11(13)14/h9-10,16H,4-8H2,1-3H3/t9-,10+,13+/m1/s1.
What are the key properties of ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate?
ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate is sourced from PubChem (CID 154715226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).