octacosyl hydrogen phosphate

C28H58O4P- — CID 20569356

IUPACoctacosyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])O
InChIInChI=1S/C28H59O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-33(29,30)31/h2-28H2,1H3,(H2,29,30,31)/p-1
InChIKeyQXHVOXBWUFHWDW-UHFFFAOYSA-M
MW489.74 g/mol
LogP9.63
Rot. Bonds28

About octacosyl hydrogen phosphate

octacosyl hydrogen phosphate (PubChem CID 20569356) has the molecular formula C28H58O4P- and a molecular weight of 489.74 g/mol. Its IUPAC name is octacosyl hydrogen phosphate.

Molecular Properties

Compound Nameoctacosyl hydrogen phosphate
PubChem CID20569356
Molecular FormulaC28H58O4P-
Molecular Weight489.74 g/mol
Exact Mass489.41
IUPAC Nameoctacosyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])O
InChIInChI=1S/C28H59O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-33(29,30)31/h2-28H2,1H3,(H2,29,30,31)/p-1
InChIKeyQXHVOXBWUFHWDW-UHFFFAOYSA-M
XLogP9.63
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;hexadecyl hydrogen phosphate;phosphoric acid
CID 162057892
sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate
CID 175201146
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 21116399
2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl hydrogen phosphate
CID 21121356
bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate
CID 164511657
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
sodium;dihydrogen phosphate;heptyl dihydrogen phosphate
CID 172707901
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
octatriacontyl dihydrogen phosphate
CID 140979287
hexadecyl hexyl hydrogen phosphate
CID 15132676
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233

Frequently Asked Questions

What is the IUPAC name of octacosyl hydrogen phosphate?
The IUPAC name of octacosyl hydrogen phosphate (CID 20569356) is octacosyl hydrogen phosphate.
What is the SMILES notation for octacosyl hydrogen phosphate?
The canonical SMILES for octacosyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])O.
What is the InChIKey of octacosyl hydrogen phosphate?
The InChIKey is QXHVOXBWUFHWDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H59O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-33(29,30)31/h2-28H2,1H3,(H2,29,30,31)/p-1.
What are the key properties of octacosyl hydrogen phosphate?
octacosyl hydrogen phosphate has a molecular weight of 489.74 g/mol, XLogP of 9.63, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octacosyl hydrogen phosphate is sourced from PubChem (CID 20569356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).