ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate

C14H22O3 — CID 71735757

IUPACethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CC=C1CCCCC1)C(C)=O
InChIInChI=1S/C14H22O3/c1-3-17-14(16)13(11(2)15)10-9-12-7-5-4-6-8-12/h9,13H,3-8,10H2,1-2H3
InChIKeyHSYBIDZBZSOEFK-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate

ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate (PubChem CID 71735757) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate
PubChem CID71735757
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate
SMILESCCOC(=O)C(CC=C1CCCCC1)C(C)=O
InChIInChI=1S/C14H22O3/c1-3-17-14(16)13(11(2)15)10-9-12-7-5-4-6-8-12/h9,13H,3-8,10H2,1-2H3
InChIKeyHSYBIDZBZSOEFK-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-acetyl-7-oxooct-4-enoate
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ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-acetyl-5-cyclohexylpentanoate
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ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate
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ethyl 2-acetyltridecanoate
CID 539486
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl (Z)-2-acetyl-5-bromo-5-trimethylsilylpent-4-enoate
CID 11110035
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate (CID 71735757) is ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate is CCOC(=O)C(CC=C1CCCCC1)C(C)=O.
What is the InChIKey of ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate?
The InChIKey is HSYBIDZBZSOEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-17-14(16)13(11(2)15)10-9-12-7-5-4-6-8-12/h9,13H,3-8,10H2,1-2H3.
What are the key properties of ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate?
ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate is sourced from PubChem (CID 71735757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).