icosyl bis(tridec-12-enyl) phosphate

C46H91O4P — CID 156683093

IUPACicosyl bis(tridec-12-enyl) phosphate
SMILESC=CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC=C)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H91O4P/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-46-50-51(47,48-44-41-38-35-32-29-20-17-14-11-8-5-2)49-45-42-39-36-33-30-21-18-15-12-9-6-3/h5-6H,2-4,7-46H2,1H3
InChIKeyYOKKTYYLMYSCLI-UHFFFAOYSA-N
MW739.20 g/mol
LogP17.36
Rot. Bonds46

About icosyl bis(tridec-12-enyl) phosphate

icosyl bis(tridec-12-enyl) phosphate (PubChem CID 156683093) has the molecular formula C46H91O4P and a molecular weight of 739.20 g/mol. Its IUPAC name is icosyl bis(tridec-12-enyl) phosphate.

Molecular Properties

Compound Nameicosyl bis(tridec-12-enyl) phosphate
PubChem CID156683093
Molecular FormulaC46H91O4P
Molecular Weight739.20 g/mol
Exact Mass738.67
IUPAC Nameicosyl bis(tridec-12-enyl) phosphate
SMILESC=CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC=C)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H91O4P/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-46-50-51(47,48-44-41-38-35-32-29-20-17-14-11-8-5-2)49-45-42-39-36-33-30-21-18-15-12-9-6-3/h5-6H,2-4,7-46H2,1H3
InChIKeyYOKKTYYLMYSCLI-UHFFFAOYSA-N
XLogP17.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.20
LogP ≤ 517.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate
CID 159854943
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
ditert-butyl dec-9-enyl phosphate
CID 11405329
11-dibutoxyphosphorylundec-1-ene
CID 23108314
hexadec-1-ene;phosphoric acid
CID 172734744

Frequently Asked Questions

What is the IUPAC name of icosyl bis(tridec-12-enyl) phosphate?
The IUPAC name of icosyl bis(tridec-12-enyl) phosphate (CID 156683093) is icosyl bis(tridec-12-enyl) phosphate.
What is the SMILES notation for icosyl bis(tridec-12-enyl) phosphate?
The canonical SMILES for icosyl bis(tridec-12-enyl) phosphate is C=CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC=C)OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of icosyl bis(tridec-12-enyl) phosphate?
The InChIKey is YOKKTYYLMYSCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91O4P/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-46-50-51(47,48-44-41-38-35-32-29-20-17-14-11-8-5-2)49-45-42-39-36-33-30-21-18-15-12-9-6-3/h5-6H,2-4,7-46H2,1H3.
What are the key properties of icosyl bis(tridec-12-enyl) phosphate?
icosyl bis(tridec-12-enyl) phosphate has a molecular weight of 739.20 g/mol, XLogP of 17.36, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl bis(tridec-12-enyl) phosphate is sourced from PubChem (CID 156683093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).