tris[(1E,3E)-octadeca-1,3-dienyl] phosphate

C54H99O4P — CID 129138291

IUPACtris[(1E,3E)-octadeca-1,3-dienyl] phosphate
SMILESCCCCCCCCCCCCCC/C=C/C=C/OP(=O)(O/C=C/C=C/CCCCCCCCCCCCCC)O/C=C/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C54H99O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-59(55,57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h43-54H,4-42H2,1-3H3/b46-43+,47-44+,48-45+,52-49+,53-50+,54-51+
InChIKeySJZXMIXGFYLEPQ-XNEWIJKGSA-N
MW843.36 g/mol
LogP20.63
Rot. Bonds48

About tris[(1E,3E)-octadeca-1,3-dienyl] phosphate

tris[(1E,3E)-octadeca-1,3-dienyl] phosphate (PubChem CID 129138291) has the molecular formula C54H99O4P and a molecular weight of 843.36 g/mol. Its IUPAC name is tris[(1E,3E)-octadeca-1,3-dienyl] phosphate.

Molecular Properties

Compound Nametris[(1E,3E)-octadeca-1,3-dienyl] phosphate
PubChem CID129138291
Molecular FormulaC54H99O4P
Molecular Weight843.36 g/mol
Exact Mass842.73
IUPAC Nametris[(1E,3E)-octadeca-1,3-dienyl] phosphate
SMILESCCCCCCCCCCCCCC/C=C/C=C/OP(=O)(O/C=C/C=C/CCCCCCCCCCCCCC)O/C=C/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C54H99O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-59(55,57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h43-54H,4-42H2,1-3H3/b46-43+,47-44+,48-45+,52-49+,53-50+,54-51+
InChIKeySJZXMIXGFYLEPQ-XNEWIJKGSA-N
XLogP20.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.36
LogP ≤ 520.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tris[(E)-undec-1-enyl] phosphate
CID 88689408
tris(tetradec-1-enyl) phosphate
CID 139967616
tris[(E)-hex-1-enyl] phosphate
CID 141190497
(22E)-heptatetraconta-22,24-diene
CID 56629131
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
1-nona-1,3-dienoxynona-1,3-diene
CID 57138043
(6E)-octadeca-4,6-diene
CID 173243345
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225

Frequently Asked Questions

What is the IUPAC name of tris[(1E,3E)-octadeca-1,3-dienyl] phosphate?
The IUPAC name of tris[(1E,3E)-octadeca-1,3-dienyl] phosphate (CID 129138291) is tris[(1E,3E)-octadeca-1,3-dienyl] phosphate.
What is the SMILES notation for tris[(1E,3E)-octadeca-1,3-dienyl] phosphate?
The canonical SMILES for tris[(1E,3E)-octadeca-1,3-dienyl] phosphate is CCCCCCCCCCCCCC/C=C/C=C/OP(=O)(O/C=C/C=C/CCCCCCCCCCCCCC)O/C=C/C=C/CCCCCCCCCCCCCC.
What is the InChIKey of tris[(1E,3E)-octadeca-1,3-dienyl] phosphate?
The InChIKey is SJZXMIXGFYLEPQ-XNEWIJKGSA-N. The full InChI is InChI=1S/C54H99O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-59(55,57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h43-54H,4-42H2,1-3H3/b46-43+,47-44+,48-45+,52-49+,53-50+,54-51+.
What are the key properties of tris[(1E,3E)-octadeca-1,3-dienyl] phosphate?
tris[(1E,3E)-octadeca-1,3-dienyl] phosphate has a molecular weight of 843.36 g/mol, XLogP of 20.63, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(1E,3E)-octadeca-1,3-dienyl] phosphate is sourced from PubChem (CID 129138291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).