tris[(Z)-octadec-9-enyl] phosphate

C54H105O4P — CID 6436723

IUPACtris[(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(OCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H105O4P/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/h25-30H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeySVETUDAIEHYIKZ-IUPFWZBJSA-N
MW849.40 g/mol
LogP20.26
Rot. Bonds51

About tris[(Z)-octadec-9-enyl] phosphate

tris[(Z)-octadec-9-enyl] phosphate (PubChem CID 6436723) has the molecular formula C54H105O4P and a molecular weight of 849.40 g/mol. Its IUPAC name is tris[(Z)-octadec-9-enyl] phosphate.

Molecular Properties

Compound Nametris[(Z)-octadec-9-enyl] phosphate
PubChem CID6436723
Molecular FormulaC54H105O4P
Molecular Weight849.40 g/mol
Exact Mass848.78
IUPAC Nametris[(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(OCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H105O4P/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/h25-30H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeySVETUDAIEHYIKZ-IUPFWZBJSA-N
XLogP20.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.40
LogP ≤ 520.26
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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Frequently Asked Questions

What is the IUPAC name of tris[(Z)-octadec-9-enyl] phosphate?
The IUPAC name of tris[(Z)-octadec-9-enyl] phosphate (CID 6436723) is tris[(Z)-octadec-9-enyl] phosphate.
What is the SMILES notation for tris[(Z)-octadec-9-enyl] phosphate?
The canonical SMILES for tris[(Z)-octadec-9-enyl] phosphate is CCCCCCCC/C=C\CCCCCCCCOP(=O)(OCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of tris[(Z)-octadec-9-enyl] phosphate?
The InChIKey is SVETUDAIEHYIKZ-IUPFWZBJSA-N. The full InChI is InChI=1S/C54H105O4P/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/h25-30H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-.
What are the key properties of tris[(Z)-octadec-9-enyl] phosphate?
tris[(Z)-octadec-9-enyl] phosphate has a molecular weight of 849.40 g/mol, XLogP of 20.26, 51 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(Z)-octadec-9-enyl] phosphate is sourced from PubChem (CID 6436723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).