ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate

C15H22O6 — CID 101187069

IUPACethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C/C(=C/C(=O)OC)OC)CCCCC1=O
InChIInChI=1S/C15H22O6/c1-4-21-14(18)15(8-6-5-7-12(15)16)10-11(19-2)9-13(17)20-3/h9H,4-8,10H2,1-3H3/b11-9-
InChIKeyODBMKRRPULJVKJ-LUAWRHEFSA-N
MW298.33 g/mol
LogP1.77
Rot. Bonds6

About ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 101187069) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
PubChem CID101187069
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Nameethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C/C(=C/C(=O)OC)OC)CCCCC1=O
InChIInChI=1S/C15H22O6/c1-4-21-14(18)15(8-6-5-7-12(15)16)10-11(19-2)9-13(17)20-3/h9H,4-8,10H2,1-3H3/b11-9-
InChIKeyODBMKRRPULJVKJ-LUAWRHEFSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate (CID 101187069) is ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(C/C(=C/C(=O)OC)OC)CCCCC1=O.
What is the InChIKey of ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is ODBMKRRPULJVKJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-21-14(18)15(8-6-5-7-12(15)16)10-11(19-2)9-13(17)20-3/h9H,4-8,10H2,1-3H3/b11-9-.
What are the key properties of ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 298.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 101187069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).