[(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate

C13H26O8P2 — CID 10339229

IUPAC[(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESCCCOC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H26O8P2/c1-4-9-19-11-13(3)7-5-6-12(2)8-10-20-23(17,18)21-22(14,15)16/h7-8H,4-6,9-11H2,1-3H3,(H,17,18)(H2,14,15,16)/b12-8+,13-7+
InChIKeyIJSINOQZNYSRJA-SWZPTJTJSA-N
MW372.29 g/mol
LogP3.31
Rot. Bonds12

About [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate

[(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 10339229) has the molecular formula C13H26O8P2 and a molecular weight of 372.29 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID10339229
Molecular FormulaC13H26O8P2
Molecular Weight372.29 g/mol
Exact Mass372.11
IUPAC Name[(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESCCCOC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H26O8P2/c1-4-9-19-11-13(3)7-5-6-12(2)8-10-20-23(17,18)21-22(14,15)16/h7-8H,4-6,9-11H2,1-3H3,(H,17,18)(H2,14,15,16)/b12-8+,13-7+
InChIKeyIJSINOQZNYSRJA-SWZPTJTJSA-N
XLogP3.31
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,6E)-3,7-dimethyltrideca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049367
azane;phosphono [(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 174684808
azane;phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 71299734
3-methylhex-2-enyl phosphono hydrogen phosphate
CID 54044887

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate (CID 10339229) is [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate is CCCOC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is IJSINOQZNYSRJA-SWZPTJTJSA-N. The full InChI is InChI=1S/C13H26O8P2/c1-4-9-19-11-13(3)7-5-6-12(2)8-10-20-23(17,18)21-22(14,15)16/h7-8H,4-6,9-11H2,1-3H3,(H,17,18)(H2,14,15,16)/b12-8+,13-7+.
What are the key properties of [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate?
[(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 372.29 g/mol, XLogP of 3.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10339229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).