docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol

C50H105NO5 — CID 88797062

IUPACdocosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCOCCCCCCCCCCCC.OCCNCCO
InChIInChI=1S/C24H50O.C22H44O2.C4H11NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;6-3-1-5-2-4-7/h3-24H2,1-2H3;2-21H2,1H3,(H,23,24);5-7H,1-4H2
InChIKeyKRFUJWNVZVLRPI-UHFFFAOYSA-N
MW800.39 g/mol
LogP15.30
Rot. Bonds46

About docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol

docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol (PubChem CID 88797062) has the molecular formula C50H105NO5 and a molecular weight of 800.39 g/mol. Its IUPAC name is docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Namedocosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol
PubChem CID88797062
Molecular FormulaC50H105NO5
Molecular Weight800.39 g/mol
Exact Mass799.80
IUPAC Namedocosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCOCCCCCCCCCCCC.OCCNCCO
InChIInChI=1S/C24H50O.C22H44O2.C4H11NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;6-3-1-5-2-4-7/h3-24H2,1-2H3;2-21H2,1H3,(H,23,24);5-7H,1-4H2
InChIKeyKRFUJWNVZVLRPI-UHFFFAOYSA-N
XLogP15.30
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.39
LogP ≤ 515.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-docosoxyethylamino)pentanoic acid
CID 155437408
15-pentoxypentadecanoic acid
CID 89280169
hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid
CID 88516140
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
2-(2-hydroxyethylamino)ethanol;3-(tetradecylamino)propanoic acid
CID 6455032
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
5-(nonylamino)pentanoic acid
CID 134497749

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol (CID 88797062) is docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol is CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCOCCCCCCCCCCCC.OCCNCCO.
What is the InChIKey of docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol?
The InChIKey is KRFUJWNVZVLRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O.C22H44O2.C4H11NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;6-3-1-5-2-4-7/h3-24H2,1-2H3;2-21H2,1H3,(H,23,24);5-7H,1-4H2.
What are the key properties of docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol?
docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol has a molecular weight of 800.39 g/mol, XLogP of 15.30, 46 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 88797062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).