hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol

C44H91NO4 — CID 90146253

IUPAChexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCN(CCO)CCO
InChIInChI=1S/C28H59NO2.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(25-27-30)26-28-31;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h30-31H,2-28H2,1H3;2-15H2,1H3,(H,17,18)
InChIKeyBGFKZPGCOUFMDI-UHFFFAOYSA-N
MW698.21 g/mol
LogP13.43
Rot. Bonds41

About hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol

hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol (PubChem CID 90146253) has the molecular formula C44H91NO4 and a molecular weight of 698.21 g/mol. Its IUPAC name is hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol.

Molecular Properties

Compound Namehexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
PubChem CID90146253
Molecular FormulaC44H91NO4
Molecular Weight698.21 g/mol
Exact Mass697.69
IUPAC Namehexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCN(CCO)CCO
InChIInChI=1S/C28H59NO2.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(25-27-30)26-28-31;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h30-31H,2-28H2,1H3;2-15H2,1H3,(H,17,18)
InChIKeyBGFKZPGCOUFMDI-UHFFFAOYSA-N
XLogP13.43
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.21
LogP ≤ 513.43
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

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
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 hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol?
The IUPAC name of hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol (CID 90146253) is hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol.
What is the SMILES notation for hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol?
The canonical SMILES for hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCN(CCO)CCO.
What is the InChIKey of hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol?
The InChIKey is BGFKZPGCOUFMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO2.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(25-27-30)26-28-31;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h30-31H,2-28H2,1H3;2-15H2,1H3,(H,17,18).
What are the key properties of hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol?
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol has a molecular weight of 698.21 g/mol, XLogP of 13.43, 41 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol is sourced from PubChem (CID 90146253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).