[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate

C25H46O8P2 — CID 174760400

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/COP(=O)(O)O.CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O
InChIInChI=1S/C15H27O4P.C10H19O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18;1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18);5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b;10-7+
InChIKeySTEUVUOMLDTGBK-FXRCEOBJSA-N
MW536.58 g/mol
LogP7.30
Rot. Bonds15

About [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate

[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate (PubChem CID 174760400) has the molecular formula C25H46O8P2 and a molecular weight of 536.58 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
PubChem CID174760400
Molecular FormulaC25H46O8P2
Molecular Weight536.58 g/mol
Exact Mass536.27
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/COP(=O)(O)O.CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O
InChIInChI=1S/C15H27O4P.C10H19O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18;1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18);5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b;10-7+
InChIKeySTEUVUOMLDTGBK-FXRCEOBJSA-N
XLogP7.30
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(2Z,5Z,9E,12Z,16Z,20Z,24Z,28E,32E,36E)-3,6,10,13,17,21,25,29,33,37,41-undecamethyldotetraconta-2,5,9,12,16,20,24,28,32,36,40-undecaenyl] dihydrogen phosphate
CID 101483911
3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate
CID 161243603
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(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)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
[(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
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
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate (CID 174760400) is [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate is CC(C)=CCC/C(C)=C/COP(=O)(O)O.CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate?
The InChIKey is STEUVUOMLDTGBK-FXRCEOBJSA-N. The full InChI is InChI=1S/C15H27O4P.C10H19O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18;1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18);5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b;10-7+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate?
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate has a molecular weight of 536.58 g/mol, XLogP of 7.30, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate is sourced from PubChem (CID 174760400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).