2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid

C22H43NO4 — CID 6441885

IUPAC2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCCNCCO
InChIInChI=1S/C18H32O2.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-3-1-5-2-4-7/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);5-7H,1-4H2/b7-6-,10-9-;
InChIKeyNDCLVTJDWUOUEE-NBTZWHCOSA-N
MW385.59 g/mol
LogP4.45
Rot. Bonds18

About 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid

2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 6441885) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID6441885
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCCNCCO
InChIInChI=1S/C18H32O2.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-3-1-5-2-4-7/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);5-7H,1-4H2/b7-6-,10-9-;
InChIKeyNDCLVTJDWUOUEE-NBTZWHCOSA-N
XLogP4.45
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 6441885) is 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCCNCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is NDCLVTJDWUOUEE-NBTZWHCOSA-N. The full InChI is InChI=1S/C18H32O2.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-3-1-5-2-4-7/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);5-7H,1-4H2/b7-6-,10-9-;.
What are the key properties of 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid?
2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 385.59 g/mol, XLogP of 4.45, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 6441885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).