[(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate

C50H85O4P — CID 6438820

IUPAC[(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] 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\CC/C(C)=C/CCC(C)CCOP(=O)(O)O
InChIInChI=1S/C50H85O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,50H,12-20,22,24,26,28,30,32,34,36,38-40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35-,49-37+
InChIKeyTWFMTRIXHOWEDT-ZRBDNFHOSA-N
MW781.20 g/mol
LogP16.68
Rot. Bonds31

About [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate

[(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate (PubChem CID 6438820) has the molecular formula C50H85O4P and a molecular weight of 781.20 g/mol. Its IUPAC name is [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate
PubChem CID6438820
Molecular FormulaC50H85O4P
Molecular Weight781.20 g/mol
Exact Mass780.62
IUPAC Name[(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] 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\CC/C(C)=C/CCC(C)CCOP(=O)(O)O
InChIInChI=1S/C50H85O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,50H,12-20,22,24,26,28,30,32,34,36,38-40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35-,49-37+
InChIKeyTWFMTRIXHOWEDT-ZRBDNFHOSA-N
XLogP16.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.20
LogP ≤ 516.68
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 [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate?
The IUPAC name of [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate (CID 6438820) is [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate.
What is the SMILES notation for [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate?
The canonical SMILES for [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] 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\CC/C(C)=C/CCC(C)CCOP(=O)(O)O.
What is the InChIKey of [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate?
The InChIKey is TWFMTRIXHOWEDT-ZRBDNFHOSA-N. The full InChI is InChI=1S/C50H85O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,50H,12-20,22,24,26,28,30,32,34,36,38-40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35-,49-37+.
What are the key properties of [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate?
[(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate has a molecular weight of 781.20 g/mol, XLogP of 16.68, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10Z,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenyl] dihydrogen phosphate is sourced from PubChem (CID 6438820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).