[(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate

C11H16O3 — CID 14044081

IUPAC[(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate
SMILESCC/C=C/C=C/C(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C11H16O3/c1-4-5-6-7-8-11(13)9(2)14-10(3)12/h5-9H,4H2,1-3H3/b6-5+,8-7+/t9-/m0/s1
InChIKeyFDJHCADJMIQGDK-OGMCZCHJSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds5

About [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate

[(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate (PubChem CID 14044081) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate
PubChem CID14044081
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate
SMILESCC/C=C/C=C/C(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C11H16O3/c1-4-5-6-7-8-11(13)9(2)14-10(3)12/h5-9H,4H2,1-3H3/b6-5+,8-7+/t9-/m0/s1
InChIKeyFDJHCADJMIQGDK-OGMCZCHJSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': '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 [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate?
The IUPAC name of [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate (CID 14044081) is [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate.
What is the SMILES notation for [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate?
The canonical SMILES for [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate is CC/C=C/C=C/C(=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate?
The InChIKey is FDJHCADJMIQGDK-OGMCZCHJSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-6-7-8-11(13)9(2)14-10(3)12/h5-9H,4H2,1-3H3/b6-5+,8-7+/t9-/m0/s1.
What are the key properties of [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate?
[(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,6E)-3-oxonona-4,6-dien-2-yl] acetate is sourced from PubChem (CID 14044081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).