bis(hexadec-1-enyl) hydrogen phosphate

C32H63O4P — CID 71439352

IUPACbis(hexadec-1-enyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCC=COP(=O)(O)OC=CCCCCCCCCCCCCCC
InChIInChI=1S/C32H63O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3,(H,33,34)
InChIKeyLKCZDBORQLFPRP-UHFFFAOYSA-N
MW542.83 g/mol
LogP12.33
Rot. Bonds30

About bis(hexadec-1-enyl) hydrogen phosphate

bis(hexadec-1-enyl) hydrogen phosphate (PubChem CID 71439352) has the molecular formula C32H63O4P and a molecular weight of 542.83 g/mol. Its IUPAC name is bis(hexadec-1-enyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(hexadec-1-enyl) hydrogen phosphate
PubChem CID71439352
Molecular FormulaC32H63O4P
Molecular Weight542.83 g/mol
Exact Mass542.45
IUPAC Namebis(hexadec-1-enyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCC=COP(=O)(O)OC=CCCCCCCCCCCCCCC
InChIInChI=1S/C32H63O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3,(H,33,34)
InChIKeyLKCZDBORQLFPRP-UHFFFAOYSA-N
XLogP12.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.83
LogP ≤ 512.33
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(hexadec-1-enyl) hydrogen phosphate?
The IUPAC name of bis(hexadec-1-enyl) hydrogen phosphate (CID 71439352) is bis(hexadec-1-enyl) hydrogen phosphate.
What is the SMILES notation for bis(hexadec-1-enyl) hydrogen phosphate?
The canonical SMILES for bis(hexadec-1-enyl) hydrogen phosphate is CCCCCCCCCCCCCCC=COP(=O)(O)OC=CCCCCCCCCCCCCCC.
What is the InChIKey of bis(hexadec-1-enyl) hydrogen phosphate?
The InChIKey is LKCZDBORQLFPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3,(H,33,34).
What are the key properties of bis(hexadec-1-enyl) hydrogen phosphate?
bis(hexadec-1-enyl) hydrogen phosphate has a molecular weight of 542.83 g/mol, XLogP of 12.33, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexadec-1-enyl) hydrogen phosphate is sourced from PubChem (CID 71439352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).