ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate

C16H26O4 — CID 155542536

IUPACethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
SMILESCCCC[C@@H]1C(=O)C(C)=C(C)[C@]1(O)CCC(=O)OCC
InChIInChI=1S/C16H26O4/c1-5-7-8-13-15(18)11(3)12(4)16(13,19)10-9-14(17)20-6-2/h13,19H,5-10H2,1-4H3/t13-,16-/m1/s1
InChIKeyGPUOQEWWBVETRN-CZUORRHYSA-N
MW282.38 g/mol
LogP2.79
Rot. Bonds7

About ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate

ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate (PubChem CID 155542536) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
PubChem CID155542536
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
SMILESCCCC[C@@H]1C(=O)C(C)=C(C)[C@]1(O)CCC(=O)OCC
InChIInChI=1S/C16H26O4/c1-5-7-8-13-15(18)11(3)12(4)16(13,19)10-9-14(17)20-6-2/h13,19H,5-10H2,1-4H3/t13-,16-/m1/s1
InChIKeyGPUOQEWWBVETRN-CZUORRHYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate?
The IUPAC name of ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate (CID 155542536) is ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate is CCCC[C@@H]1C(=O)C(C)=C(C)[C@]1(O)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate?
The InChIKey is GPUOQEWWBVETRN-CZUORRHYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-7-8-13-15(18)11(3)12(4)16(13,19)10-9-14(17)20-6-2/h13,19H,5-10H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate?
ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate has a molecular weight of 282.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate is sourced from PubChem (CID 155542536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).