methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid

C22H40O5P2 — CID 95401005

IUPACmethyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid
SMILESCC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CO[P@@](C)(=O)OP(C)(=O)O
InChIInChI=1S/C22H40O5P2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-26-29(7,25)27-28(6,23)24/h11,13,15,17H,8-10,12,14,16,18H2,1-7H3,(H,23,24)/b20-13-,21-15-,22-17+/t29-/m1/s1
InChIKeyNNNJMOLVDKLYQL-PYGSTSJCSA-N
MW446.51 g/mol
LogP7.80
Rot. Bonds14

About methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid

methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid (PubChem CID 95401005) has the molecular formula C22H40O5P2 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Namemethyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid
PubChem CID95401005
Molecular FormulaC22H40O5P2
Molecular Weight446.51 g/mol
Exact Mass446.24
IUPAC Namemethyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid
SMILESCC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CO[P@@](C)(=O)OP(C)(=O)O
InChIInChI=1S/C22H40O5P2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-26-29(7,25)27-28(6,23)24/h11,13,15,17H,8-10,12,14,16,18H2,1-7H3,(H,23,24)/b20-13-,21-15-,22-17+/t29-/m1/s1
InChIKeyNNNJMOLVDKLYQL-PYGSTSJCSA-N
XLogP7.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid with MolForge

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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
bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]phosphoryl bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 118025714
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
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
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
[(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

Frequently Asked Questions

What is the IUPAC name of methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid?
The IUPAC name of methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid (CID 95401005) is methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid.
What is the SMILES notation for methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid?
The canonical SMILES for methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid is CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/CO[P@@](C)(=O)OP(C)(=O)O.
What is the InChIKey of methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid?
The InChIKey is NNNJMOLVDKLYQL-PYGSTSJCSA-N. The full InChI is InChI=1S/C22H40O5P2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-26-29(7,25)27-28(6,23)24/h11,13,15,17H,8-10,12,14,16,18H2,1-7H3,(H,23,24)/b20-13-,21-15-,22-17+/t29-/m1/s1.
What are the key properties of methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid?
methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid has a molecular weight of 446.51 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[methyl-[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 95401005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).