bis(tetradec-1-enyl) hydrogen phosphate

C28H55O4P — CID 54474676

IUPACbis(tetradec-1-enyl) hydrogen phosphate
SMILESCCCCCCCCCCCCC=COP(=O)(O)OC=CCCCCCCCCCCCC
InChIInChI=1S/C28H55O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-33(29,30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3,(H,29,30)
InChIKeyXKSJRFAHLKESRD-UHFFFAOYSA-N
MW486.72 g/mol
LogP10.77
Rot. Bonds26

About bis(tetradec-1-enyl) hydrogen phosphate

bis(tetradec-1-enyl) hydrogen phosphate (PubChem CID 54474676) has the molecular formula C28H55O4P and a molecular weight of 486.72 g/mol. Its IUPAC name is bis(tetradec-1-enyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(tetradec-1-enyl) hydrogen phosphate
PubChem CID54474676
Molecular FormulaC28H55O4P
Molecular Weight486.72 g/mol
Exact Mass486.38
IUPAC Namebis(tetradec-1-enyl) hydrogen phosphate
SMILESCCCCCCCCCCCCC=COP(=O)(O)OC=CCCCCCCCCCCCC
InChIInChI=1S/C28H55O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-33(29,30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3,(H,29,30)
InChIKeyXKSJRFAHLKESRD-UHFFFAOYSA-N
XLogP10.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of bis(tetradec-1-enyl) hydrogen phosphate?
The IUPAC name of bis(tetradec-1-enyl) hydrogen phosphate (CID 54474676) is bis(tetradec-1-enyl) hydrogen phosphate.
What is the SMILES notation for bis(tetradec-1-enyl) hydrogen phosphate?
The canonical SMILES for bis(tetradec-1-enyl) hydrogen phosphate is CCCCCCCCCCCCC=COP(=O)(O)OC=CCCCCCCCCCCCC.
What is the InChIKey of bis(tetradec-1-enyl) hydrogen phosphate?
The InChIKey is XKSJRFAHLKESRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-33(29,30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3,(H,29,30).
What are the key properties of bis(tetradec-1-enyl) hydrogen phosphate?
bis(tetradec-1-enyl) hydrogen phosphate has a molecular weight of 486.72 g/mol, XLogP of 10.77, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tetradec-1-enyl) hydrogen phosphate is sourced from PubChem (CID 54474676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).