2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol

C30H66NO6P — CID 139033189

IUPAC2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol
SMILESCCCCC(CC)COP(=O)(O)O.CCCCCCCCCCCCCCCCCCN(CCO)CCO
InChIInChI=1S/C22H47NO2.C8H19O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25;1-3-5-6-8(4-2)7-12-13(9,10)11/h24-25H,2-22H2,1H3;8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyHTBKFBVTEBXIBE-UHFFFAOYSA-N
MW567.83 g/mol
LogP7.85
Rot. Bonds28

About 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol

2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol (PubChem CID 139033189) has the molecular formula C30H66NO6P and a molecular weight of 567.83 g/mol. Its IUPAC name is 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol.

Molecular Properties

Compound Name2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol
PubChem CID139033189
Molecular FormulaC30H66NO6P
Molecular Weight567.83 g/mol
Exact Mass567.46
IUPAC Name2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol
SMILESCCCCC(CC)COP(=O)(O)O.CCCCCCCCCCCCCCCCCCN(CCO)CCO
InChIInChI=1S/C22H47NO2.C8H19O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25;1-3-5-6-8(4-2)7-12-13(9,10)11/h24-25H,2-22H2,1H3;8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyHTBKFBVTEBXIBE-UHFFFAOYSA-N
XLogP7.85
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.83
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

CID 87184341
CID 87184341
CID 131883274
CID 131883274
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
2-[bis(2-ethylhexoxy)phosphoryl-(2-hydroxyethyl)amino]ethanol
CID 21256159
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;2-propylheptyl dihydrogen phosphate
CID 174994813
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
CID 169438347
2-[dodecyl(2-hydroxyethoxy)amino]oxyethanol;3-(2-ethylhexoxymethyl)heptane;phosphoric acid
CID 174996961
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol?
The IUPAC name of 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol (CID 139033189) is 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol.
What is the SMILES notation for 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol?
The canonical SMILES for 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol is CCCCC(CC)COP(=O)(O)O.CCCCCCCCCCCCCCCCCCN(CCO)CCO.
What is the InChIKey of 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol?
The InChIKey is HTBKFBVTEBXIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO2.C8H19O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25;1-3-5-6-8(4-2)7-12-13(9,10)11/h24-25H,2-22H2,1H3;8H,3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol?
2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol has a molecular weight of 567.83 g/mol, XLogP of 7.85, 28 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol is sourced from PubChem (CID 139033189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).