[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid

C10H22O8P2 — CID 174363137

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
SMILESCC(C)=CCC/C(C)=C/COP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H19O4P.H3O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13;1-5(2,3)4/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13);(H3,1,2,3,4)/b10-7+;
InChIKeyRGISYXVFXSKFHN-HCUGZAAXSA-N
MW332.23 g/mol
LogP1.86
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid

[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid (PubChem CID 174363137) has the molecular formula C10H22O8P2 and a molecular weight of 332.23 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
PubChem CID174363137
Molecular FormulaC10H22O8P2
Molecular Weight332.23 g/mol
Exact Mass332.08
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
SMILESCC(C)=CCC/C(C)=C/COP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H19O4P.H3O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13;1-5(2,3)4/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13);(H3,1,2,3,4)/b10-7+;
InChIKeyRGISYXVFXSKFHN-HCUGZAAXSA-N
XLogP1.86
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate
CID 135057363
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

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid (CID 174363137) is [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid is CC(C)=CCC/C(C)=C/COP(=O)(O)O.O=P(O)(O)O.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid?
The InChIKey is RGISYXVFXSKFHN-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H19O4P.H3O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13;1-5(2,3)4/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13);(H3,1,2,3,4)/b10-7+;.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid?
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid has a molecular weight of 332.23 g/mol, XLogP of 1.86, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 174363137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).