methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate

C12H16O3 — CID 134886557

IUPACmethyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate
SMILESCOC(=O)CCC/C=C\C=C\C=C\C=O
InChIInChI=1S/C12H16O3/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h2-5,7,9,11H,6,8,10H2,1H3/b4-2-,5-3+,9-7+
InChIKeyIUWGENAMLCTZAQ-FEFKRTKPSA-N
MW208.26 g/mol
LogP2.20
Rot. Bonds7

About methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate

methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate (PubChem CID 134886557) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate.

Molecular Properties

Compound Namemethyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate
PubChem CID134886557
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate
SMILESCOC(=O)CCC/C=C\C=C\C=C\C=O
InChIInChI=1S/C12H16O3/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h2-5,7,9,11H,6,8,10H2,1H3/b4-2-,5-3+,9-7+
InChIKeyIUWGENAMLCTZAQ-FEFKRTKPSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate?
The IUPAC name of methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate (CID 134886557) is methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate.
What is the SMILES notation for methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate?
The canonical SMILES for methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate is COC(=O)CCC/C=C\C=C\C=C\C=O.
What is the InChIKey of methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate?
The InChIKey is IUWGENAMLCTZAQ-FEFKRTKPSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h2-5,7,9,11H,6,8,10H2,1H3/b4-2-,5-3+,9-7+.
What are the key properties of methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate?
methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate has a molecular weight of 208.26 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate is sourced from PubChem (CID 134886557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).