ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate

C14H18O6 — CID 10826734

IUPACethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C/C(=O)[C@]1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C14H18O6/c1-3-19-12(17)8-7-11(16)14(13(18)20-4-2)9-5-6-10(14)15/h7-8H,3-6,9H2,1-2H3/b8-7+/t14-/m0/s1
InChIKeyOVYFONVBVMCBCG-NPQIQWPPSA-N
MW282.29 g/mol
LogP0.98
Rot. Bonds6

About ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate

ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 10826734) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate
PubChem CID10826734
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Nameethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C/C(=O)[C@]1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C14H18O6/c1-3-19-12(17)8-7-11(16)14(13(18)20-4-2)9-5-6-10(14)15/h7-8H,3-6,9H2,1-2H3/b8-7+/t14-/m0/s1
InChIKeyOVYFONVBVMCBCG-NPQIQWPPSA-N
XLogP0.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.98
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 ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate (CID 10826734) is ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)/C=C/C(=O)[C@]1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is OVYFONVBVMCBCG-NPQIQWPPSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-19-12(17)8-7-11(16)14(13(18)20-4-2)9-5-6-10(14)15/h7-8H,3-6,9H2,1-2H3/b8-7+/t14-/m0/s1.
What are the key properties of ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate?
ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10826734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).