methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate

C13H20O3 — CID 5368964

IUPACmethyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate
SMILESCOC(=O)CCC/C=C(\C)CC/C=C/C=O
InChIInChI=1S/C13H20O3/c1-12(8-4-3-7-11-14)9-5-6-10-13(15)16-2/h3,7,9,11H,4-6,8,10H2,1-2H3/b7-3+,12-9+
InChIKeyIYALUEOGUHTFIZ-FFEBFSGFSA-N
MW224.30 g/mol
LogP2.81
Rot. Bonds8

About methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate

methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate (PubChem CID 5368964) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate.

Molecular Properties

Compound Namemethyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate
PubChem CID5368964
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate
SMILESCOC(=O)CCC/C=C(\C)CC/C=C/C=O
InChIInChI=1S/C13H20O3/c1-12(8-4-3-7-11-14)9-5-6-10-13(15)16-2/h3,7,9,11H,4-6,8,10H2,1-2H3/b7-3+,12-9+
InChIKeyIYALUEOGUHTFIZ-FFEBFSGFSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.81
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate?
The IUPAC name of methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate (CID 5368964) is methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate.
What is the SMILES notation for methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate?
The canonical SMILES for methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate is COC(=O)CCC/C=C(\C)CC/C=C/C=O.
What is the InChIKey of methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate?
The InChIKey is IYALUEOGUHTFIZ-FFEBFSGFSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(8-4-3-7-11-14)9-5-6-10-13(15)16-2/h3,7,9,11H,4-6,8,10H2,1-2H3/b7-3+,12-9+.
What are the key properties of methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate?
methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate has a molecular weight of 224.30 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,9E)-6-methyl-11-oxoundeca-5,9-dienoate is sourced from PubChem (CID 5368964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).