2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid

C22H45NO4 — CID 6433588

IUPAC2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCCNCCO
InChIInChI=1S/C18H34O2.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/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-7H,1-4H2/b10-9-;
InChIKeyKQHZEKNQJJSVDN-KVVVOXFISA-N
MW387.61 g/mol
LogP4.67
Rot. Bonds19

About 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid

2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid (PubChem CID 6433588) has the molecular formula C22H45NO4 and a molecular weight of 387.61 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid
PubChem CID6433588
Molecular FormulaC22H45NO4
Molecular Weight387.61 g/mol
Exact Mass387.33
IUPAC Name2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCCNCCO
InChIInChI=1S/C18H34O2.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/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-7H,1-4H2/b10-9-;
InChIKeyKQHZEKNQJJSVDN-KVVVOXFISA-N
XLogP4.67
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid (CID 6433588) is 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.OCCNCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid?
The InChIKey is KQHZEKNQJJSVDN-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.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/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-7H,1-4H2/b10-9-;.
What are the key properties of 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid?
2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid has a molecular weight of 387.61 g/mol, XLogP of 4.67, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)ethanol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6433588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).