[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate

C32H63O4P — CID 6436967

IUPAC[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/COP(=O)(O)O/C=C/CCCCCCCCCCCCCC
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/h27,29-30,32H,3-26,28,31H2,1-2H3,(H,33,34)/b29-27+,32-30+
InChIKeyWHVCYBQKEYEREN-FBZAWFDBSA-N
MW542.83 g/mol
LogP11.98
Rot. Bonds30

About [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate

[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate (PubChem CID 6436967) has the molecular formula C32H63O4P and a molecular weight of 542.83 g/mol. Its IUPAC name is [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate.

Molecular Properties

Compound Name[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
PubChem CID6436967
Molecular FormulaC32H63O4P
Molecular Weight542.83 g/mol
Exact Mass542.45
IUPAC Name[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/COP(=O)(O)O/C=C/CCCCCCCCCCCCCC
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/h27,29-30,32H,3-26,28,31H2,1-2H3,(H,33,34)/b29-27+,32-30+
InChIKeyWHVCYBQKEYEREN-FBZAWFDBSA-N
XLogP11.98
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 ≤ 511.98
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate
CID 14856206
2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate
CID 173390919
tris(tetradec-1-enyl) phosphate
CID 139967616
tris[(E)-undec-1-enyl] phosphate
CID 88689408
ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate
CID 88647688
[(E)-hex-1-enyl] dihydrogen phosphate
CID 19800837
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985

Frequently Asked Questions

What is the IUPAC name of [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate?
The IUPAC name of [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate (CID 6436967) is [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate.
What is the SMILES notation for [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate?
The canonical SMILES for [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate is CCCCCCCCCCCCC/C=C/COP(=O)(O)O/C=C/CCCCCCCCCCCCCC.
What is the InChIKey of [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate?
The InChIKey is WHVCYBQKEYEREN-FBZAWFDBSA-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/h27,29-30,32H,3-26,28,31H2,1-2H3,(H,33,34)/b29-27+,32-30+.
What are the key properties of [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate?
[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate has a molecular weight of 542.83 g/mol, XLogP of 11.98, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate is sourced from PubChem (CID 6436967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).