tris(tetradec-1-enyl) phosphate

C42H81O4P — CID 139967616

IUPACtris(tetradec-1-enyl) phosphate
SMILESCCCCCCCCCCCCC=COP(=O)(OC=CCCCCCCCCCCCC)OC=CCCCCCCCCCCCC
InChIInChI=1S/C42H81O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44-47(43,45-41-38-35-32-29-26-23-20-17-14-11-8-5-2)46-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h37-42H,4-36H2,1-3H3
InChIKeyWEJGBZNGLNZDHT-UHFFFAOYSA-N
MW681.08 g/mol
LogP16.62
Rot. Bonds39

About tris(tetradec-1-enyl) phosphate

tris(tetradec-1-enyl) phosphate (PubChem CID 139967616) has the molecular formula C42H81O4P and a molecular weight of 681.08 g/mol. Its IUPAC name is tris(tetradec-1-enyl) phosphate.

Molecular Properties

Compound Nametris(tetradec-1-enyl) phosphate
PubChem CID139967616
Molecular FormulaC42H81O4P
Molecular Weight681.08 g/mol
Exact Mass680.59
IUPAC Nametris(tetradec-1-enyl) phosphate
SMILESCCCCCCCCCCCCC=COP(=O)(OC=CCCCCCCCCCCCC)OC=CCCCCCCCCCCCC
InChIInChI=1S/C42H81O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44-47(43,45-41-38-35-32-29-26-23-20-17-14-11-8-5-2)46-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h37-42H,4-36H2,1-3H3
InChIKeyWEJGBZNGLNZDHT-UHFFFAOYSA-N
XLogP16.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.08
LogP ≤ 516.62
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'}

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Related Compounds

tris[(E)-undec-1-enyl] phosphate
CID 88689408
tris[(E)-hex-1-enyl] phosphate
CID 141190497
tris[(1E,3E)-octadeca-1,3-dienyl] phosphate
CID 129138291
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
bis(hept-1-enyl) hydrogen phosphate
CID 54526218
ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate
CID 88647688
3-chloropropyl hydroxy octadec-1-enyl phosphate
CID 173400912
[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
CID 6436967
potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride
CID 173400911
[(E)-hex-1-enyl] dihydrogen phosphate
CID 19800837
1-triacont-1-enoxytriacont-1-ene
CID 173373575

Frequently Asked Questions

What is the IUPAC name of tris(tetradec-1-enyl) phosphate?
The IUPAC name of tris(tetradec-1-enyl) phosphate (CID 139967616) is tris(tetradec-1-enyl) phosphate.
What is the SMILES notation for tris(tetradec-1-enyl) phosphate?
The canonical SMILES for tris(tetradec-1-enyl) phosphate is CCCCCCCCCCCCC=COP(=O)(OC=CCCCCCCCCCCCC)OC=CCCCCCCCCCCCC.
What is the InChIKey of tris(tetradec-1-enyl) phosphate?
The InChIKey is WEJGBZNGLNZDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44-47(43,45-41-38-35-32-29-26-23-20-17-14-11-8-5-2)46-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h37-42H,4-36H2,1-3H3.
What are the key properties of tris(tetradec-1-enyl) phosphate?
tris(tetradec-1-enyl) phosphate has a molecular weight of 681.08 g/mol, XLogP of 16.62, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tetradec-1-enyl) phosphate is sourced from PubChem (CID 139967616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).