2-(octadeca-9,12,15-trienylamino)ethanol

C20H37NO — CID 91113771

IUPAC2-(octadeca-9,12,15-trienylamino)ethanol
SMILESCCC=CCC=CCC=CCCCCCCCCNCCO
InChIInChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h3-4,6-7,9-10,21-22H,2,5,8,11-20H2,1H3
InChIKeyXVYLLUPJCOJVQK-UHFFFAOYSA-N
MW307.52 g/mol
LogP5.16
Rot. Bonds16

About 2-(octadeca-9,12,15-trienylamino)ethanol

2-(octadeca-9,12,15-trienylamino)ethanol (PubChem CID 91113771) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 2-(octadeca-9,12,15-trienylamino)ethanol.

Molecular Properties

Compound Name2-(octadeca-9,12,15-trienylamino)ethanol
PubChem CID91113771
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name2-(octadeca-9,12,15-trienylamino)ethanol
SMILESCCC=CCC=CCC=CCCCCCCCCNCCO
InChIInChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h3-4,6-7,9-10,21-22H,2,5,8,11-20H2,1H3
InChIKeyXVYLLUPJCOJVQK-UHFFFAOYSA-N
XLogP5.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(octadeca-9,12,15-trienylamino)ethanol?
The IUPAC name of 2-(octadeca-9,12,15-trienylamino)ethanol (CID 91113771) is 2-(octadeca-9,12,15-trienylamino)ethanol.
What is the SMILES notation for 2-(octadeca-9,12,15-trienylamino)ethanol?
The canonical SMILES for 2-(octadeca-9,12,15-trienylamino)ethanol is CCC=CCC=CCC=CCCCCCCCCNCCO.
What is the InChIKey of 2-(octadeca-9,12,15-trienylamino)ethanol?
The InChIKey is XVYLLUPJCOJVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h3-4,6-7,9-10,21-22H,2,5,8,11-20H2,1H3.
What are the key properties of 2-(octadeca-9,12,15-trienylamino)ethanol?
2-(octadeca-9,12,15-trienylamino)ethanol has a molecular weight of 307.52 g/mol, XLogP of 5.16, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadeca-9,12,15-trienylamino)ethanol is sourced from PubChem (CID 91113771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).