2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid

C24H49NO5 — CID 6433344

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C18H34O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h9-10H,2-8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b10-9-;
InChIKeyICLYJLBTOGPLMC-KVVVOXFISA-N
MW431.66 g/mol
LogP4.37
Rot. Bonds21

About 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid

2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid (PubChem CID 6433344) has the molecular formula C24H49NO5 and a molecular weight of 431.66 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
PubChem CID6433344
Molecular FormulaC24H49NO5
Molecular Weight431.66 g/mol
Exact Mass431.36
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C18H34O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h9-10H,2-8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b10-9-;
InChIKeyICLYJLBTOGPLMC-KVVVOXFISA-N
XLogP4.37
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.66
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid (CID 6433344) is 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid?
The InChIKey is ICLYJLBTOGPLMC-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h9-10H,2-8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b10-9-;.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid has a molecular weight of 431.66 g/mol, XLogP of 4.37, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6433344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).