[(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate

C22H46O8P2 — CID 142656574

IUPAC[(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate
SMILESO=P(O)(O)O/C=C/CCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C22H46O8P2/c23-31(24,25)29-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-30-32(26,27)28/h19,21H,1-18,20,22H2,(H2,23,24,25)(H2,26,27,28)/b21-19+
InChIKeyXRQMSOYIKGPCBE-XUTLUUPISA-N
MW500.55 g/mol
LogP7.13
Rot. Bonds24

About [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate

[(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate (PubChem CID 142656574) has the molecular formula C22H46O8P2 and a molecular weight of 500.55 g/mol. Its IUPAC name is [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate
PubChem CID142656574
Molecular FormulaC22H46O8P2
Molecular Weight500.55 g/mol
Exact Mass500.27
IUPAC Name[(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate
SMILESO=P(O)(O)O/C=C/CCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C22H46O8P2/c23-31(24,25)29-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-30-32(26,27)28/h19,21H,1-18,20,22H2,(H2,23,24,25)(H2,26,27,28)/b21-19+
InChIKeyXRQMSOYIKGPCBE-XUTLUUPISA-N
XLogP7.13
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 57.13
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate?
The IUPAC name of [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate (CID 142656574) is [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate?
The canonical SMILES for [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate is O=P(O)(O)O/C=C/CCCCCCCCCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate?
The InChIKey is XRQMSOYIKGPCBE-XUTLUUPISA-N. The full InChI is InChI=1S/C22H46O8P2/c23-31(24,25)29-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-30-32(26,27)28/h19,21H,1-18,20,22H2,(H2,23,24,25)(H2,26,27,28)/b21-19+.
What are the key properties of [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate?
[(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate has a molecular weight of 500.55 g/mol, XLogP of 7.13, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-22-phosphonooxydocos-1-enyl] dihydrogen phosphate is sourced from PubChem (CID 142656574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).