ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate

C14H20O4 — CID 101153657

IUPACethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C/C(C)=O)CCCCC1=O
InChIInChI=1S/C14H20O4/c1-3-18-13(17)14(10-6-7-11(2)15)9-5-4-8-12(14)16/h6-7H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyHYIBNIQASUHSFV-VOTSOKGWSA-N
MW252.31 g/mol
LogP2.21
Rot. Bonds5

About ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate

ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate (PubChem CID 101153657) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
PubChem CID101153657
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C/C(C)=O)CCCCC1=O
InChIInChI=1S/C14H20O4/c1-3-18-13(17)14(10-6-7-11(2)15)9-5-4-8-12(14)16/h6-7H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyHYIBNIQASUHSFV-VOTSOKGWSA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
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-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate
CID 11033194
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-[(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
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate (CID 101153657) is ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate is CCOC(=O)C1(C/C=C/C(C)=O)CCCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate?
The InChIKey is HYIBNIQASUHSFV-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-18-13(17)14(10-6-7-11(2)15)9-5-4-8-12(14)16/h6-7H,3-5,8-10H2,1-2H3/b7-6+.
What are the key properties of ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate?
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 101153657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).