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

C14H20O5 — CID 5376365

IUPACethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C/CC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C14H20O5/c1-3-18-12(16)8-6-10-14(13(17)19-4-2)9-5-7-11(14)15/h6,8H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyDEXVTUGWOMCEEB-SOFGYWHQSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds6

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

ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 5376365) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID5376365
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C/CC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C14H20O5/c1-3-18-12(16)8-6-10-14(13(17)19-4-2)9-5-7-11(14)15/h6,8H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyDEXVTUGWOMCEEB-SOFGYWHQSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.80
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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Related Compounds

Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134155473
(2E)-Methyl 5-(2'-methyl-1',3'-dioxocyclopent-2'-yl)-pent-2-enoate
CID 10331210
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
CID 13490448
Allyl 1-methyl-2-oxo-5-(5-oxo-3-hexenyl)cyclopentanecarboxylate
CID 5781744
(5,5-Dimethyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15139386
Prop-2-enyl 2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 67742459
ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
CID 10537996
methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate (CID 5376365) is ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)/C=C/CC1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is DEXVTUGWOMCEEB-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-18-12(16)8-6-10-14(13(17)19-4-2)9-5-7-11(14)15/h6,8H,3-5,7,9-10H2,1-2H3/b8-6+.
What are the key properties of ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.80, 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-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 5376365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).