9-oxonona-5,7-dienyl acetate

C11H16O3 — CID 73120862

IUPAC9-oxonona-5,7-dienyl acetate
SMILESCC(=O)OCCCCC=CC=CC=O
InChIInChI=1S/C11H16O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h2-3,5,7,9H,4,6,8,10H2,1H3
InChIKeyXWNWNRAILIVPFN-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds7

About 9-oxonona-5,7-dienyl acetate

9-oxonona-5,7-dienyl acetate (PubChem CID 73120862) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 9-oxonona-5,7-dienyl acetate.

Molecular Properties

Compound Name9-oxonona-5,7-dienyl acetate
PubChem CID73120862
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name9-oxonona-5,7-dienyl acetate
SMILESCC(=O)OCCCCC=CC=CC=O
InChIInChI=1S/C11H16O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h2-3,5,7,9H,4,6,8,10H2,1H3
InChIKeyXWNWNRAILIVPFN-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': '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 9-oxonona-5,7-dienyl acetate?
The IUPAC name of 9-oxonona-5,7-dienyl acetate (CID 73120862) is 9-oxonona-5,7-dienyl acetate.
What is the SMILES notation for 9-oxonona-5,7-dienyl acetate?
The canonical SMILES for 9-oxonona-5,7-dienyl acetate is CC(=O)OCCCCC=CC=CC=O.
What is the InChIKey of 9-oxonona-5,7-dienyl acetate?
The InChIKey is XWNWNRAILIVPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h2-3,5,7,9H,4,6,8,10H2,1H3.
What are the key properties of 9-oxonona-5,7-dienyl acetate?
9-oxonona-5,7-dienyl acetate 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 9-oxonona-5,7-dienyl acetate is sourced from PubChem (CID 73120862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).