[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate

C13H23O7P2-3 — CID 149426615

IUPAC[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate
SMILESCCCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C13H26O7P2/c1-4-5-7-12(2)8-6-9-13(3)10-11-19-22(17,18)20-21(14,15)16/h8,10H,4-7,9,11H2,1-3H3,(H,17,18)(H2,14,15,16)/p-3/b12-8+,13-10+
InChIKeyYUFPEDGSYWMMBY-SDCOAONHSA-K
MW353.27 g/mol
LogP2.18
Rot. Bonds11

About [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate

[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate (PubChem CID 149426615) has the molecular formula C13H23O7P2-3 and a molecular weight of 353.27 g/mol. Its IUPAC name is [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate
PubChem CID149426615
Molecular FormulaC13H23O7P2-3
Molecular Weight353.27 g/mol
Exact Mass353.09
IUPAC Name[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate
SMILESCCCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C13H26O7P2/c1-4-5-7-12(2)8-6-9-13(3)10-11-19-22(17,18)20-21(14,15)16/h8,10H,4-7,9,11H2,1-3H3,(H,17,18)(H2,14,15,16)/p-3/b12-8+,13-10+
InChIKeyYUFPEDGSYWMMBY-SDCOAONHSA-K
XLogP2.18
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 52.18
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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Related Compounds

[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 25245563
[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 134692049
trisodium;[[(2E,6E,10Z)-12-azido-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate
CID 11248820
disodium;[(2Z,6Z,10Z,14Z,19E,23Z,27Z,31E,35E,39E)-3,7,11,15,20,24,28,32,36,40,44-undecamethylpentatetraconta-2,6,10,14,19,23,27,31,35,39,43-undecaenyl] phosphate
CID 10509982
[hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate
CID 56947069
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
CID 25245635
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 146014787
disodium;[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
CID 11791843
[(2E,6E)-3,7-dimethyltrideca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049367
tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 10181081
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577
[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
CID 10701591

Frequently Asked Questions

What is the IUPAC name of [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate?
The IUPAC name of [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate (CID 149426615) is [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate is CCCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-].
What is the InChIKey of [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate?
The InChIKey is YUFPEDGSYWMMBY-SDCOAONHSA-K. The full InChI is InChI=1S/C13H26O7P2/c1-4-5-7-12(2)8-6-9-13(3)10-11-19-22(17,18)20-21(14,15)16/h8,10H,4-7,9,11H2,1-3H3,(H,17,18)(H2,14,15,16)/p-3/b12-8+,13-10+.
What are the key properties of [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate?
[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate has a molecular weight of 353.27 g/mol, XLogP of 2.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate is sourced from PubChem (CID 149426615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).