(1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene

C13H23O3P — CID 14167105

IUPAC(1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
SMILESCOP(=O)(/C=C/C=C(\C)CCC=C(C)C)OC
InChIInChI=1S/C13H23O3P/c1-12(2)8-6-9-13(3)10-7-11-17(14,15-4)16-5/h7-8,10-11H,6,9H2,1-5H3/b11-7+,13-10+
InChIKeyQJWBWTHMFUVTLE-JPTKLRQTSA-N
MW258.30 g/mol
LogP4.68
Rot. Bonds7

About (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene

(1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene (PubChem CID 14167105) has the molecular formula C13H23O3P and a molecular weight of 258.30 g/mol. Its IUPAC name is (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene.

Molecular Properties

Compound Name(1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
PubChem CID14167105
Molecular FormulaC13H23O3P
Molecular Weight258.30 g/mol
Exact Mass258.14
IUPAC Name(1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
SMILESCOP(=O)(/C=C/C=C(\C)CCC=C(C)C)OC
InChIInChI=1S/C13H23O3P/c1-12(2)8-6-9-13(3)10-7-11-17(14,15-4)16-5/h7-8,10-11H,6,9H2,1-5H3/b11-7+,13-10+
InChIKeyQJWBWTHMFUVTLE-JPTKLRQTSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene?
The IUPAC name of (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene (CID 14167105) is (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene.
What is the SMILES notation for (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene?
The canonical SMILES for (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene is COP(=O)(/C=C/C=C(\C)CCC=C(C)C)OC.
What is the InChIKey of (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene?
The InChIKey is QJWBWTHMFUVTLE-JPTKLRQTSA-N. The full InChI is InChI=1S/C13H23O3P/c1-12(2)8-6-9-13(3)10-7-11-17(14,15-4)16-5/h7-8,10-11H,6,9H2,1-5H3/b11-7+,13-10+.
What are the key properties of (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene?
(1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene has a molecular weight of 258.30 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-dimethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene is sourced from PubChem (CID 14167105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).