(3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one

C13H18O3 — CID 10082277

IUPAC(3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one
SMILESC=C/C=C(/OCC)C(=O)/C(=C\C=C)OCC
InChIInChI=1S/C13H18O3/c1-5-9-11(15-7-3)13(14)12(10-6-2)16-8-4/h5-6,9-10H,1-2,7-8H2,3-4H3/b11-9+,12-10+
InChIKeyOSGFBUUXVWGXQM-WGDLNXRISA-N
MW222.28 g/mol
LogP2.77
Rot. Bonds8

About (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one

(3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one (PubChem CID 10082277) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Name(3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one
PubChem CID10082277
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one
SMILESC=C/C=C(/OCC)C(=O)/C(=C\C=C)OCC
InChIInChI=1S/C13H18O3/c1-5-9-11(15-7-3)13(14)12(10-6-2)16-8-4/h5-6,9-10H,1-2,7-8H2,3-4H3/b11-9+,12-10+
InChIKeyOSGFBUUXVWGXQM-WGDLNXRISA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one?
The IUPAC name of (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one (CID 10082277) is (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one.
What is the SMILES notation for (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one?
The canonical SMILES for (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one is C=C/C=C(/OCC)C(=O)/C(=C\C=C)OCC.
What is the InChIKey of (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one?
The InChIKey is OSGFBUUXVWGXQM-WGDLNXRISA-N. The full InChI is InChI=1S/C13H18O3/c1-5-9-11(15-7-3)13(14)12(10-6-2)16-8-4/h5-6,9-10H,1-2,7-8H2,3-4H3/b11-9+,12-10+.
What are the key properties of (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one?
(3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one has a molecular weight of 222.28 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 10082277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).