2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid

C39H81NO6 — CID 174704040

IUPAC2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCN(OCCO)OCCO
InChIInChI=1S/C21H45NO4.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25-20-18-23)26-21-19-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h23-24H,2-21H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyLXWFPFWRTCKPBD-UHFFFAOYSA-N
MW660.08 g/mol
LogP11.34
Rot. Bonds38

About 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid

2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid (PubChem CID 174704040) has the molecular formula C39H81NO6 and a molecular weight of 660.08 g/mol. Its IUPAC name is 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid.

Molecular Properties

Compound Name2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
PubChem CID174704040
Molecular FormulaC39H81NO6
Molecular Weight660.08 g/mol
Exact Mass659.61
IUPAC Name2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCN(OCCO)OCCO
InChIInChI=1S/C21H45NO4.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25-20-18-23)26-21-19-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h23-24H,2-21H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyLXWFPFWRTCKPBD-UHFFFAOYSA-N
XLogP11.34
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.08
LogP ≤ 511.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxyethoxy(pentadecyl)amino]oxyethanol;octadecanoic acid
CID 90146048
2-[butyl(2-hydroxyethoxy)amino]oxyethanol;decanoic acid
CID 173031616
tris(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);undecanedioic acid;undecanoic acid
CID 173155044
2-[2-hydroxyethoxy(nonadecyl)amino]oxyethanol
CID 87327457
2-[[bis(2-hydroxyethoxy)amino]oxy-(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
CID 87879074
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
2-[butyl(2-hydroxyethoxy)amino]oxyethanol;2,3-dihydroxybutanedioic acid
CID 173031633

Frequently Asked Questions

What is the IUPAC name of 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid?
The IUPAC name of 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid (CID 174704040) is 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid.
What is the SMILES notation for 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid?
The canonical SMILES for 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCN(OCCO)OCCO.
What is the InChIKey of 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid?
The InChIKey is LXWFPFWRTCKPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO4.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25-20-18-23)26-21-19-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h23-24H,2-21H2,1H3;2-17H2,1H3,(H,19,20).
What are the key properties of 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid?
2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid has a molecular weight of 660.08 g/mol, XLogP of 11.34, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid is sourced from PubChem (CID 174704040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).