methyl (2E,7E)-9-oxodeca-2,7-dienoate

C11H16O3 — CID 10375429

IUPACmethyl (2E,7E)-9-oxodeca-2,7-dienoate
SMILESCOC(=O)/C=C/CCC/C=C/C(C)=O
InChIInChI=1S/C11H16O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h6-9H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyGNJKKVBQWQUREA-CDJQDVQCSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds6

About methyl (2E,7E)-9-oxodeca-2,7-dienoate

methyl (2E,7E)-9-oxodeca-2,7-dienoate (PubChem CID 10375429) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (2E,7E)-9-oxodeca-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,7E)-9-oxodeca-2,7-dienoate
PubChem CID10375429
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (2E,7E)-9-oxodeca-2,7-dienoate
SMILESCOC(=O)/C=C/CCC/C=C/C(C)=O
InChIInChI=1S/C11H16O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h6-9H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyGNJKKVBQWQUREA-CDJQDVQCSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2E,7E)-9-oxodeca-2,7-dienoate?
The IUPAC name of methyl (2E,7E)-9-oxodeca-2,7-dienoate (CID 10375429) is methyl (2E,7E)-9-oxodeca-2,7-dienoate.
What is the SMILES notation for methyl (2E,7E)-9-oxodeca-2,7-dienoate?
The canonical SMILES for methyl (2E,7E)-9-oxodeca-2,7-dienoate is COC(=O)/C=C/CCC/C=C/C(C)=O.
What is the InChIKey of methyl (2E,7E)-9-oxodeca-2,7-dienoate?
The InChIKey is GNJKKVBQWQUREA-CDJQDVQCSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h6-9H,3-5H2,1-2H3/b8-6+,9-7+.
What are the key properties of methyl (2E,7E)-9-oxodeca-2,7-dienoate?
methyl (2E,7E)-9-oxodeca-2,7-dienoate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,7E)-9-oxodeca-2,7-dienoate is sourced from PubChem (CID 10375429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).