[(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

C53H87O4P — CID 101483911

IUPAC[(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
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\C/C(C)=C/CC/C(C)=C\C/C(C)=C\COP(=O)(O)O
InChIInChI=1S/C53H87O4P/c1-43(2)21-13-22-44(3)23-14-24-45(4)25-15-26-46(5)27-16-28-47(6)29-17-30-48(7)31-18-32-49(8)33-19-34-50(9)37-38-51(10)35-20-36-52(11)39-40-53(12)41-42-57-58(54,55)56/h21,23,25,27,29,31,33,35,37,39,41H,13-20,22,24,26,28,30,32,34,36,38,40,42H2,1-12H3,(H2,54,55,56)/b44-23+,45-25+,46-27+,47-29-,48-31-,49-33-,50-37-,51-35+,52-39-,53-41-
InChIKeyRCPANYSKLZZURT-PMUMCUJQSA-N
MW819.25 g/mol
LogP17.55
Rot. Bonds31

About [(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

[(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 (PubChem CID 101483911) has the molecular formula C53H87O4P and a molecular weight of 819.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101483911
Molecular FormulaC53H87O4P
Molecular Weight819.25 g/mol
Exact Mass818.63
IUPAC Name[(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
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\C/C(C)=C/CC/C(C)=C\C/C(C)=C\COP(=O)(O)O
InChIInChI=1S/C53H87O4P/c1-43(2)21-13-22-44(3)23-14-24-45(4)25-15-26-46(5)27-16-28-47(6)29-17-30-48(7)31-18-32-49(8)33-19-34-50(9)37-38-51(10)35-20-36-52(11)39-40-53(12)41-42-57-58(54,55)56/h21,23,25,27,29,31,33,35,37,39,41H,13-20,22,24,26,28,30,32,34,36,38,40,42H2,1-12H3,(H2,54,55,56)/b44-23+,45-25+,46-27+,47-29-,48-31-,49-33-,50-37-,51-35+,52-39-,53-41-
InChIKeyRCPANYSKLZZURT-PMUMCUJQSA-N
XLogP17.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.25
LogP ≤ 517.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 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
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate
CID 101268225
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\C/C(C)=C/CC/C(C)=C\C/C(C)=C\COP(=O)(O)O.
What is the InChIKey of [(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?
The InChIKey is RCPANYSKLZZURT-PMUMCUJQSA-N. The full InChI is InChI=1S/C53H87O4P/c1-43(2)21-13-22-44(3)23-14-24-45(4)25-15-26-46(5)27-16-28-47(6)29-17-30-48(7)31-18-32-49(8)33-19-34-50(9)37-38-51(10)35-20-36-52(11)39-40-53(12)41-42-57-58(54,55)56/h21,23,25,27,29,31,33,35,37,39,41H,13-20,22,24,26,28,30,32,34,36,38,40,42H2,1-12H3,(H2,54,55,56)/b44-23+,45-25+,46-27+,47-29-,48-31-,49-33-,50-37-,51-35+,52-39-,53-41-.
What are the key properties of [(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?
[(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 has a molecular weight of 819.25 g/mol, XLogP of 17.55, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101483911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).