ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate

C24H36O6 — CID 11154373

IUPACethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C/CC2(C(=O)OCC)CCCCCC2=O)CCCCCC1=O
InChIInChI=1S/C24H36O6/c1-3-29-21(27)23(15-9-5-7-13-19(23)25)17-11-12-18-24(22(28)30-4-2)16-10-6-8-14-20(24)26/h11-12H,3-10,13-18H2,1-2H3/b12-11+
InChIKeyNARTVPCLWISOGM-VAWYXSNFSA-N
MW420.55 g/mol
LogP4.49
Rot. Bonds8

About ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate

ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate (PubChem CID 11154373) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
PubChem CID11154373
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Nameethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C/CC2(C(=O)OCC)CCCCCC2=O)CCCCCC1=O
InChIInChI=1S/C24H36O6/c1-3-29-21(27)23(15-9-5-7-13-19(23)25)17-11-12-18-24(22(28)30-4-2)16-10-6-8-14-20(24)26/h11-12H,3-10,13-18H2,1-2H3/b12-11+
InChIKeyNARTVPCLWISOGM-VAWYXSNFSA-N
XLogP4.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
prop-2-enyl 2-oxo-1-pent-2-enylcyclopentane-1-carboxylate
CID 54103768
ethyl 1-[(Z)-2,4-dimethoxy-4-oxobut-2-enyl]-2-oxocyclohexane-1-carboxylate
CID 101187069
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate (CID 11154373) is ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate is CCOC(=O)C1(C/C=C/CC2(C(=O)OCC)CCCCCC2=O)CCCCCC1=O.
What is the InChIKey of ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate?
The InChIKey is NARTVPCLWISOGM-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H36O6/c1-3-29-21(27)23(15-9-5-7-13-19(23)25)17-11-12-18-24(22(28)30-4-2)16-10-6-8-14-20(24)26/h11-12H,3-10,13-18H2,1-2H3/b12-11+.
What are the key properties of ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate?
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 11154373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).