iron;octadecyl dihydrogen phosphate

C18H39FeO4P — CID 175059517

IUPACiron;octadecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)O.[Fe]
InChIInChI=1S/C18H39O4P.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H2,19,20,21);
InChIKeyKUQFHAOYSLQNML-UHFFFAOYSA-N
MW406.33 g/mol
LogP6.35
Rot. Bonds18

About iron;octadecyl dihydrogen phosphate

iron;octadecyl dihydrogen phosphate (PubChem CID 175059517) has the molecular formula C18H39FeO4P and a molecular weight of 406.33 g/mol. Its IUPAC name is iron;octadecyl dihydrogen phosphate.

Molecular Properties

Compound Nameiron;octadecyl dihydrogen phosphate
PubChem CID175059517
Molecular FormulaC18H39FeO4P
Molecular Weight406.33 g/mol
Exact Mass406.19
IUPAC Nameiron;octadecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)O.[Fe]
InChIInChI=1S/C18H39O4P.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H2,19,20,21);
InChIKeyKUQFHAOYSLQNML-UHFFFAOYSA-N
XLogP6.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
hexyl dihydrogen phosphate;neodymium
CID 174801976
azane;octadecyl dihydrogen phosphate
CID 87905459
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170842594
CID 170842594
CID 170843971
CID 170843971
alumane;tridecyl dihydrogen phosphate
CID 173322009
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
sodium;hydride;tetradecyl dihydrogen phosphate
CID 173022959

Frequently Asked Questions

What is the IUPAC name of iron;octadecyl dihydrogen phosphate?
The IUPAC name of iron;octadecyl dihydrogen phosphate (CID 175059517) is iron;octadecyl dihydrogen phosphate.
What is the SMILES notation for iron;octadecyl dihydrogen phosphate?
The canonical SMILES for iron;octadecyl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(O)O.[Fe].
What is the InChIKey of iron;octadecyl dihydrogen phosphate?
The InChIKey is KUQFHAOYSLQNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O4P.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H2,19,20,21);.
What are the key properties of iron;octadecyl dihydrogen phosphate?
iron;octadecyl dihydrogen phosphate has a molecular weight of 406.33 g/mol, XLogP of 6.35, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;octadecyl dihydrogen phosphate is sourced from PubChem (CID 175059517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).