ethyl (E)-2-acetyl-7-oxooct-4-enoate

C12H18O4 — CID 12813372

IUPACethyl (E)-2-acetyl-7-oxooct-4-enoate
SMILESCCOC(=O)C(C/C=C/CC(C)=O)C(C)=O
InChIInChI=1S/C12H18O4/c1-4-16-12(15)11(10(3)14)8-6-5-7-9(2)13/h5-6,11H,4,7-8H2,1-3H3/b6-5+
InChIKeyPLBNNROOAUFNMG-AATRIKPKSA-N
MW226.27 g/mol
LogP1.68
Rot. Bonds7

About ethyl (E)-2-acetyl-7-oxooct-4-enoate

ethyl (E)-2-acetyl-7-oxooct-4-enoate (PubChem CID 12813372) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-7-oxooct-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-7-oxooct-4-enoate
PubChem CID12813372
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (E)-2-acetyl-7-oxooct-4-enoate
SMILESCCOC(=O)C(C/C=C/CC(C)=O)C(C)=O
InChIInChI=1S/C12H18O4/c1-4-16-12(15)11(10(3)14)8-6-5-7-9(2)13/h5-6,11H,4,7-8H2,1-3H3/b6-5+
InChIKeyPLBNNROOAUFNMG-AATRIKPKSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.68
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'}

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Related Compounds

diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate
CID 11108854
diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate
CID 12835730
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate
CID 102307776
ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate
CID 173458136
oct-4-ene-2,7-dione
CID 57029717
diethyl 2-[(E)-3-ethoxyprop-2-enyl]propanedioate
CID 13218045
ethyl (Z)-2-acetyl-5-bromo-5-trimethylsilylpent-4-enoate
CID 11110035
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate
CID 71735757
ethyl 2-acetylpent-4-enoate;methanimidamide
CID 123313597
diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
CID 121222735

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-7-oxooct-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-7-oxooct-4-enoate (CID 12813372) is ethyl (E)-2-acetyl-7-oxooct-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-7-oxooct-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-7-oxooct-4-enoate is CCOC(=O)C(C/C=C/CC(C)=O)C(C)=O.
What is the InChIKey of ethyl (E)-2-acetyl-7-oxooct-4-enoate?
The InChIKey is PLBNNROOAUFNMG-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-16-12(15)11(10(3)14)8-6-5-7-9(2)13/h5-6,11H,4,7-8H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-2-acetyl-7-oxooct-4-enoate?
ethyl (E)-2-acetyl-7-oxooct-4-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-7-oxooct-4-enoate is sourced from PubChem (CID 12813372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).