[(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate

C10H20O8P2 — CID 135057363

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/COP(=O)(O)OOP(=O)(O)O
InChIInChI=1S/C10H20O8P2/c1-9(2)5-4-6-10(3)7-8-16-20(14,15)18-17-19(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
InChIKeyFZXQGEVMWSUAII-JXMROGBWSA-N
MW330.21 g/mol
LogP2.84
Rot. Bonds9

About [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate

[(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate (PubChem CID 135057363) has the molecular formula C10H20O8P2 and a molecular weight of 330.21 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate
PubChem CID135057363
Molecular FormulaC10H20O8P2
Molecular Weight330.21 g/mol
Exact Mass330.06
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/COP(=O)(O)OOP(=O)(O)O
InChIInChI=1S/C10H20O8P2/c1-9(2)5-4-6-10(3)7-8-16-20(14,15)18-17-19(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
InChIKeyFZXQGEVMWSUAII-JXMROGBWSA-N
XLogP2.84
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
phosphono [(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] hydrogen phosphate
CID 5280700
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl phosphono hydrogen phosphate
CID 57250072
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate (CID 135057363) is [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate is CC(C)=CCC/C(C)=C/COP(=O)(O)OOP(=O)(O)O.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate?
The InChIKey is FZXQGEVMWSUAII-JXMROGBWSA-N. The full InChI is InChI=1S/C10H20O8P2/c1-9(2)5-4-6-10(3)7-8-16-20(14,15)18-17-19(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate?
[(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate has a molecular weight of 330.21 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate is sourced from PubChem (CID 135057363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).