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

C24H49NO3 — CID 6441727

IUPAC2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCN(CC)CCO
InChIInChI=1S/C18H34O2.C6H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7(4-2)5-6-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-6H2,1-2H3/b10-9-;
InChIKeyVIWSULSDRVLYMN-KVVVOXFISA-N
MW399.66 g/mol
LogP6.43
Rot. Bonds19

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

2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid (PubChem CID 6441727) has the molecular formula C24H49NO3 and a molecular weight of 399.66 g/mol. Its IUPAC name is 2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid
PubChem CID6441727
Molecular FormulaC24H49NO3
Molecular Weight399.66 g/mol
Exact Mass399.37
IUPAC Name2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCN(CC)CCO
InChIInChI=1S/C18H34O2.C6H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7(4-2)5-6-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-6H2,1-2H3/b10-9-;
InChIKeyVIWSULSDRVLYMN-KVVVOXFISA-N
XLogP6.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 56.43
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-(diethylamino)ethanol;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid (CID 6441727) is 2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCN(CC)CCO.
What is the InChIKey of 2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid?
The InChIKey is VIWSULSDRVLYMN-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C6H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7(4-2)5-6-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-6H2,1-2H3/b10-9-;.
What are the key properties of 2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid?
2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid has a molecular weight of 399.66 g/mol, XLogP of 6.43, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethanol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6441727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).