[(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate

C21H24O6 — CID 177499284

IUPAC[(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate
SMILESCCOC(=O)/C(C)=C/[C@H](CC1(C)C(=O)CCC1=O)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O6/c1-4-26-19(24)14(2)12-16(13-21(3)17(22)10-11-18(21)23)27-20(25)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11,13H2,1-3H3/b14-12+/t16-/m1/s1
InChIKeyAIFCLXDWEWGWNF-WCRPCQDQSA-N
MW372.42 g/mol
LogP3.05
Rot. Bonds7

About [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate

[(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate (PubChem CID 177499284) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate
PubChem CID177499284
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate
SMILESCCOC(=O)/C(C)=C/[C@H](CC1(C)C(=O)CCC1=O)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O6/c1-4-26-19(24)14(2)12-16(13-21(3)17(22)10-11-18(21)23)27-20(25)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11,13H2,1-3H3/b14-12+/t16-/m1/s1
InChIKeyAIFCLXDWEWGWNF-WCRPCQDQSA-N
XLogP3.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate?
The IUPAC name of [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate (CID 177499284) is [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate.
What is the SMILES notation for [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate?
The canonical SMILES for [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate is CCOC(=O)/C(C)=C/[C@H](CC1(C)C(=O)CCC1=O)OC(=O)c1ccccc1.
What is the InChIKey of [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate?
The InChIKey is AIFCLXDWEWGWNF-WCRPCQDQSA-N. The full InChI is InChI=1S/C21H24O6/c1-4-26-19(24)14(2)12-16(13-21(3)17(22)10-11-18(21)23)27-20(25)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11,13H2,1-3H3/b14-12+/t16-/m1/s1.
What are the key properties of [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate?
[(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate has a molecular weight of 372.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-5-ethoxy-4-methyl-1-(1-methyl-2,5-dioxocyclopentyl)-5-oxopent-3-en-2-yl] benzoate is sourced from PubChem (CID 177499284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).