dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol

C20H46NO6P — CID 6453842

IUPACdioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCCOP(=O)(O)OCCCCCCCC.OCCNCCO
InChIInChI=1S/C16H35O4P.C4H11NO2/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;6-3-1-5-2-4-7/h3-16H2,1-2H3,(H,17,18);5-7H,1-4H2
InChIKeyXLSRZXPMHKCBMU-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.40
Rot. Bonds20

About dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol

dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol (PubChem CID 6453842) has the molecular formula C20H46NO6P and a molecular weight of 427.56 g/mol. Its IUPAC name is dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Namedioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol
PubChem CID6453842
Molecular FormulaC20H46NO6P
Molecular Weight427.56 g/mol
Exact Mass427.31
IUPAC Namedioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCCOP(=O)(O)OCCCCCCCC.OCCNCCO
InChIInChI=1S/C16H35O4P.C4H11NO2/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;6-3-1-5-2-4-7/h3-16H2,1-2H3,(H,17,18);5-7H,1-4H2
InChIKeyXLSRZXPMHKCBMU-UHFFFAOYSA-N
XLogP4.40
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
azane;hexadecyl 2-hydroxyethyl hydrogen phosphate
CID 173341052
dioctyl hydrogen phosphate;zinc
CID 20743274
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid
CID 88516140
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024

Frequently Asked Questions

What is the IUPAC name of dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol (CID 6453842) is dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol is CCCCCCCCOP(=O)(O)OCCCCCCCC.OCCNCCO.
What is the InChIKey of dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol?
The InChIKey is XLSRZXPMHKCBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C4H11NO2/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;6-3-1-5-2-4-7/h3-16H2,1-2H3,(H,17,18);5-7H,1-4H2.
What are the key properties of dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol?
dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol has a molecular weight of 427.56 g/mol, XLogP of 4.40, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 6453842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).