docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol

C40H83NO4 — CID 158369485

IUPACdocosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCN(CCO)CCO
InChIInChI=1S/C22H44O2.C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h2-21H2,1H3,(H,23,24);20-21H,2-18H2,1H3
InChIKeyGULAMMNCHVIZBS-UHFFFAOYSA-N
MW642.11 g/mol
LogP11.87
Rot. Bonds37

About docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol

docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol (PubChem CID 158369485) has the molecular formula C40H83NO4 and a molecular weight of 642.11 g/mol. Its IUPAC name is docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol.

Molecular Properties

Compound Namedocosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
PubChem CID158369485
Molecular FormulaC40H83NO4
Molecular Weight642.11 g/mol
Exact Mass641.63
IUPAC Namedocosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCN(CCO)CCO
InChIInChI=1S/C22H44O2.C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h2-21H2,1H3,(H,23,24);20-21H,2-18H2,1H3
InChIKeyGULAMMNCHVIZBS-UHFFFAOYSA-N
XLogP11.87
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 511.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
4-(didodecylamino)butanoic acid
CID 101313875
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
6-[2-carboxyethyl(2-hydroxyethyl)amino]hexanoic acid
CID 82329589
4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
CID 156699856
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
3-[di(pentadecyl)amino]propanoic acid
CID 101313726

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol?
The IUPAC name of docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol (CID 158369485) is docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol.
What is the SMILES notation for docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol?
The canonical SMILES for docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol is CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCN(CCO)CCO.
What is the InChIKey of docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol?
The InChIKey is GULAMMNCHVIZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h2-21H2,1H3,(H,23,24);20-21H,2-18H2,1H3.
What are the key properties of docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol?
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol has a molecular weight of 642.11 g/mol, XLogP of 11.87, 37 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol is sourced from PubChem (CID 158369485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).