ethyl 2-oxonona-6,8-dienoate

C11H16O3 — CID 150760140

IUPACethyl 2-oxonona-6,8-dienoate
SMILESC=CC=CCCCC(=O)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-3-5-6-7-8-9-10(12)11(13)14-4-2/h3,5-6H,1,4,7-9H2,2H3
InChIKeyJXQYXRIDTGNMRR-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds7

About ethyl 2-oxonona-6,8-dienoate

ethyl 2-oxonona-6,8-dienoate (PubChem CID 150760140) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-oxonona-6,8-dienoate.

Molecular Properties

Compound Nameethyl 2-oxonona-6,8-dienoate
PubChem CID150760140
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-oxonona-6,8-dienoate
SMILESC=CC=CCCCC(=O)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-3-5-6-7-8-9-10(12)11(13)14-4-2/h3,5-6H,1,4,7-9H2,2H3
InChIKeyJXQYXRIDTGNMRR-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxonona-6,8-dienoate?
The IUPAC name of ethyl 2-oxonona-6,8-dienoate (CID 150760140) is ethyl 2-oxonona-6,8-dienoate.
What is the SMILES notation for ethyl 2-oxonona-6,8-dienoate?
The canonical SMILES for ethyl 2-oxonona-6,8-dienoate is C=CC=CCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-oxonona-6,8-dienoate?
The InChIKey is JXQYXRIDTGNMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-6-7-8-9-10(12)11(13)14-4-2/h3,5-6H,1,4,7-9H2,2H3.
What are the key properties of ethyl 2-oxonona-6,8-dienoate?
ethyl 2-oxonona-6,8-dienoate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxonona-6,8-dienoate is sourced from PubChem (CID 150760140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).