ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate

C16H22O4 — CID 11033194

IUPACethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C/C=C/C(C)=O)CC=C(C)CCC1=O
InChIInChI=1S/C16H22O4/c1-4-20-15(19)16(10-5-6-13(3)17)11-9-12(2)7-8-14(16)18/h5-6,9H,4,7-8,10-11H2,1-3H3/b6-5+
InChIKeyLUHPUMSQQNZVTD-AATRIKPKSA-N
MW278.35 g/mol
LogP2.77
Rot. Bonds5

About ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate

ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate (PubChem CID 11033194) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate
PubChem CID11033194
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C/C=C/C(C)=O)CC=C(C)CCC1=O
InChIInChI=1S/C16H22O4/c1-4-20-15(19)16(10-5-6-13(3)17)11-9-12(2)7-8-14(16)18/h5-6,9H,4,7-8,10-11H2,1-3H3/b6-5+
InChIKeyLUHPUMSQQNZVTD-AATRIKPKSA-N
XLogP2.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate
CID 10750864
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate
CID 101350692
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
ethyl 1,4-dimethyl-7-triethylsilyloxycyclohept-3-ene-1-carboxylate
CID 10925446
ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 138963660
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate (CID 11033194) is ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate is CCOC(=O)C1(C/C=C/C(C)=O)CC=C(C)CCC1=O.
What is the InChIKey of ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate?
The InChIKey is LUHPUMSQQNZVTD-AATRIKPKSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-20-15(19)16(10-5-6-13(3)17)11-9-12(2)7-8-14(16)18/h5-6,9H,4,7-8,10-11H2,1-3H3/b6-5+.
What are the key properties of ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate?
ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 11033194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).