hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid

C38H82NO8P — CID 88516140

IUPAChexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCOP(=O)(O)O.OCCNCCO
InChIInChI=1S/C18H36O2.C16H35O4P.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;6-3-1-5-2-4-7/h2-17H2,1H3,(H,19,20);2-16H2,1H3,(H2,17,18,19);5-7H,1-4H2
InChIKeyJQOCDHYFGHZOKY-UHFFFAOYSA-N
MW712.05 g/mol
LogP10.47
Rot. Bonds36

About hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid

hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid (PubChem CID 88516140) has the molecular formula C38H82NO8P and a molecular weight of 712.05 g/mol. Its IUPAC name is hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid.

Molecular Properties

Compound Namehexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid
PubChem CID88516140
Molecular FormulaC38H82NO8P
Molecular Weight712.05 g/mol
Exact Mass711.58
IUPAC Namehexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCOP(=O)(O)O.OCCNCCO
InChIInChI=1S/C18H36O2.C16H35O4P.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;6-3-1-5-2-4-7/h2-17H2,1H3,(H,19,20);2-16H2,1H3,(H2,17,18,19);5-7H,1-4H2
InChIKeyJQOCDHYFGHZOKY-UHFFFAOYSA-N
XLogP10.47
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.05
LogP ≤ 510.47
H-Bond Donors ≤ 56
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

docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol
CID 88797062
dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol
CID 6453842
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate
CID 157438661
35-phosphonooxypentatriacontanoic acid
CID 87686848
24-phosphonooxytetracosanoic acid
CID 87680802
octadecanoic acid;trioctyl phosphate
CID 87588558
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
pentatriacontyl dihydrogen phosphate
CID 164897229
octatriacontyl dihydrogen phosphate
CID 140979287
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
tetrakis(2-methoxy-N-(2-methoxyethyl)ethanamine);undecanedioic acid;undecanoic acid
CID 173173629

Frequently Asked Questions

What is the IUPAC name of hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid?
The IUPAC name of hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid (CID 88516140) is hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid.
What is the SMILES notation for hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid?
The canonical SMILES for hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCOP(=O)(O)O.OCCNCCO.
What is the InChIKey of hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid?
The InChIKey is JQOCDHYFGHZOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C16H35O4P.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;6-3-1-5-2-4-7/h2-17H2,1H3,(H,19,20);2-16H2,1H3,(H2,17,18,19);5-7H,1-4H2.
What are the key properties of hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid?
hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid has a molecular weight of 712.05 g/mol, XLogP of 10.47, 36 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid is sourced from PubChem (CID 88516140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).