[(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate

C35H61O4P — CID 6441968

IUPAC[(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate
SMILESCC(C)=CCC/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/C35H61O4P/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-39-40(36,37)38/h15,17,19,21,23,25,35H,9-14,16,18,20,22,24,26-28H2,1-8H3,(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+
InChIKeyVQBIXOYUJCMBFR-HOWIICQTSA-N
MW576.84 g/mol
LogP11.50
Rot. Bonds22

About [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate

[(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate (PubChem CID 6441968) has the molecular formula C35H61O4P and a molecular weight of 576.84 g/mol. Its IUPAC name is [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate
PubChem CID6441968
Molecular FormulaC35H61O4P
Molecular Weight576.84 g/mol
Exact Mass576.43
IUPAC Name[(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate
SMILESCC(C)=CCC/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/C35H61O4P/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-39-40(36,37)38/h15,17,19,21,23,25,35H,9-14,16,18,20,22,24,26-28H2,1-8H3,(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+
InChIKeyVQBIXOYUJCMBFR-HOWIICQTSA-N
XLogP11.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.84
LogP ≤ 511.50
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'}

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Frequently Asked Questions

What is the IUPAC name of [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate?
The IUPAC name of [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate (CID 6441968) is [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate.
What is the SMILES notation for [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate?
The canonical SMILES for [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] 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/CCC(C)CCOP(=O)(O)O.
What is the InChIKey of [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate?
The InChIKey is VQBIXOYUJCMBFR-HOWIICQTSA-N. The full InChI is InChI=1S/C35H61O4P/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-39-40(36,37)38/h15,17,19,21,23,25,35H,9-14,16,18,20,22,24,26-28H2,1-8H3,(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+.
What are the key properties of [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate?
[(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate has a molecular weight of 576.84 g/mol, XLogP of 11.50, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate is sourced from PubChem (CID 6441968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).