(5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one

C13H18O3 — CID 134836181

IUPAC(5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one
SMILESC/C=C/C=C/C(=O)C#CC(OCC)OCC
InChIInChI=1S/C13H18O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h4,7-9,13H,5-6H2,1-3H3/b7-4+,9-8+
InChIKeySPFGNEXYDBECEU-NUXDXBQRSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds6

About (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one

(5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one (PubChem CID 134836181) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one.

Molecular Properties

Compound Name(5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one
PubChem CID134836181
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one
SMILESC/C=C/C=C/C(=O)C#CC(OCC)OCC
InChIInChI=1S/C13H18O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h4,7-9,13H,5-6H2,1-3H3/b7-4+,9-8+
InChIKeySPFGNEXYDBECEU-NUXDXBQRSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one?
The IUPAC name of (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one (CID 134836181) is (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one.
What is the SMILES notation for (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one?
The canonical SMILES for (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one is C/C=C/C=C/C(=O)C#CC(OCC)OCC.
What is the InChIKey of (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one?
The InChIKey is SPFGNEXYDBECEU-NUXDXBQRSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h4,7-9,13H,5-6H2,1-3H3/b7-4+,9-8+.
What are the key properties of (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one?
(5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one has a molecular weight of 222.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-1,1-diethoxynona-5,7-dien-2-yn-4-one is sourced from PubChem (CID 134836181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).