2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine

C20H39NO — CID 90077631

IUPAC2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCN
InChIInChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKeyWBHVHGYBIMWUAG-HZJYTTRNSA-N
MW309.54 g/mol
LogP5.78
Rot. Bonds17

About 2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine

2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine (PubChem CID 90077631) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is 2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine.

Molecular Properties

Compound Name2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
PubChem CID90077631
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC Name2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCN
InChIInChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKeyWBHVHGYBIMWUAG-HZJYTTRNSA-N
XLogP5.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
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-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine?
The IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine (CID 90077631) is 2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine.
What is the SMILES notation for 2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine?
The canonical SMILES for 2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCOCCN.
What is the InChIKey of 2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine?
The InChIKey is WBHVHGYBIMWUAG-HZJYTTRNSA-N. The full InChI is InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6-,10-9-.
What are the key properties of 2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine?
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine has a molecular weight of 309.54 g/mol, XLogP of 5.78, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine is sourced from PubChem (CID 90077631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).