ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate

C15H22O5 — CID 5354890

IUPACethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C(\C)CC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C15H22O5/c1-4-19-13(17)9-11(3)10-15(14(18)20-5-2)8-6-7-12(15)16/h9H,4-8,10H2,1-3H3/b11-9+
InChIKeyLXHALCVIWFJDFJ-PKNBQFBNSA-N
MW282.34 g/mol
LogP2.19
Rot. Bonds6

About ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate

ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 5354890) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID5354890
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C(\C)CC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C15H22O5/c1-4-19-13(17)9-11(3)10-15(14(18)20-5-2)8-6-7-12(15)16/h9H,4-8,10H2,1-3H3/b11-9+
InChIKeyLXHALCVIWFJDFJ-PKNBQFBNSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate (CID 5354890) is ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)/C=C(\C)CC1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is LXHALCVIWFJDFJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-19-13(17)9-11(3)10-15(14(18)20-5-2)8-6-7-12(15)16/h9H,4-8,10H2,1-3H3/b11-9+.
What are the key properties of ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-4-ethoxy-2-methyl-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 5354890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).