2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol

C22H43NO2 — CID 20841385

IUPAC2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCO)CCO
InChIInChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h6-7,9-10,24-25H,2-5,8,11-22H2,1H3/b7-6-,10-9-
InChIKeyZTGPMSMCXDRUOY-HZJYTTRNSA-N
MW353.59 g/mol
LogP5.09
Rot. Bonds19

About 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol

2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol (PubChem CID 20841385) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol
PubChem CID20841385
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCO)CCO
InChIInChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h6-7,9-10,24-25H,2-5,8,11-22H2,1H3/b7-6-,10-9-
InChIKeyZTGPMSMCXDRUOY-HZJYTTRNSA-N
XLogP5.09
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol (CID 20841385) is 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol is CCCCC/C=C\C/C=C\CCCCCCCCN(CCO)CCO.
What is the InChIKey of 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol?
The InChIKey is ZTGPMSMCXDRUOY-HZJYTTRNSA-N. The full InChI is InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h6-7,9-10,24-25H,2-5,8,11-22H2,1H3/b7-6-,10-9-.
What are the key properties of 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol?
2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol has a molecular weight of 353.59 g/mol, XLogP of 5.09, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethanol is sourced from PubChem (CID 20841385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).