[[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate

C15H23F2O7P2-3 — CID 44629685

IUPAC[[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])CCC=C(CF)CF
InChIInChI=1S/C15H26F2O7P2/c1-13(7-4-8-15(11-16)12-17)5-3-6-14(2)9-10-23-26(21,22)24-25(18,19)20/h5,8-9H,3-4,6-7,10-12H2,1-2H3,(H,21,22)(H2,18,19,20)/p-3/b13-5+,14-9+
InChIKeyPVNRGYDHHSWPHV-HJAIQHMZSA-K
MW415.29 g/mol
LogP2.64
Rot. Bonds13

About [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate

[[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate (PubChem CID 44629685) has the molecular formula C15H23F2O7P2-3 and a molecular weight of 415.29 g/mol. Its IUPAC name is [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate
PubChem CID44629685
Molecular FormulaC15H23F2O7P2-3
Molecular Weight415.29 g/mol
Exact Mass415.09
IUPAC Name[[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])CCC=C(CF)CF
InChIInChI=1S/C15H26F2O7P2/c1-13(7-4-8-15(11-16)12-17)5-3-6-14(2)9-10-23-26(21,22)24-25(18,19)20/h5,8-9H,3-4,6-7,10-12H2,1-2H3,(H,21,22)(H2,18,19,20)/p-3/b13-5+,14-9+
InChIKeyPVNRGYDHHSWPHV-HJAIQHMZSA-K
XLogP2.64
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate?
The IUPAC name of [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate (CID 44629685) is [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate is C/C(=C\CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])CCC=C(CF)CF.
What is the InChIKey of [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate?
The InChIKey is PVNRGYDHHSWPHV-HJAIQHMZSA-K. The full InChI is InChI=1S/C15H26F2O7P2/c1-13(7-4-8-15(11-16)12-17)5-3-6-14(2)9-10-23-26(21,22)24-25(18,19)20/h5,8-9H,3-4,6-7,10-12H2,1-2H3,(H,21,22)(H2,18,19,20)/p-3/b13-5+,14-9+.
What are the key properties of [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate?
[[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate has a molecular weight of 415.29 g/mol, XLogP of 2.64, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate is sourced from PubChem (CID 44629685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).