2-octadeca-9,12-dienoxyethanamine

C20H39NO — CID 123965173

IUPAC2-octadeca-9,12-dienoxyethanamine
SMILESCCCCCC=CCC=CCCCCCCCCOCCN
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
InChIKeyWBHVHGYBIMWUAG-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.78
Rot. Bonds17

About 2-octadeca-9,12-dienoxyethanamine

2-octadeca-9,12-dienoxyethanamine (PubChem CID 123965173) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is 2-octadeca-9,12-dienoxyethanamine.

Molecular Properties

Compound Name2-octadeca-9,12-dienoxyethanamine
PubChem CID123965173
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC Name2-octadeca-9,12-dienoxyethanamine
SMILESCCCCCC=CCC=CCCCCCCCCOCCN
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
InChIKeyWBHVHGYBIMWUAG-UHFFFAOYSA-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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Related Compounds

(cis-9-Tetradecenyloxy)-1-propanaminium bromide
CID 87671029
O-arachidonyl ethanolamine
CID 87721487
2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine
CID 10886269
2-[(Z)-octadec-9-enoxy]-3-tetradecoxypropan-1-amine
CID 10940480
2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine
CID 11017423
2-dodecoxy-3-[(Z)-octadec-9-enoxy]propan-1-amine
CID 11733941
16-Ethoxyhexadec-9-en-1-amine
CID 109650
(E)-16-ethoxyhexadec-9-en-1-amine
CID 6437490
(E)-22-ethoxydocos-13-en-1-amine
CID 6450540
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 139594492
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 139594585
2-[2-[(E)-Octadec-6-enoxy]ethoxy]ethanamine
CID 139594606

Frequently Asked Questions

What is the IUPAC name of 2-octadeca-9,12-dienoxyethanamine?
The IUPAC name of 2-octadeca-9,12-dienoxyethanamine (CID 123965173) is 2-octadeca-9,12-dienoxyethanamine.
What is the SMILES notation for 2-octadeca-9,12-dienoxyethanamine?
The canonical SMILES for 2-octadeca-9,12-dienoxyethanamine is CCCCCC=CCC=CCCCCCCCCOCCN.
What is the InChIKey of 2-octadeca-9,12-dienoxyethanamine?
The InChIKey is WBHVHGYBIMWUAG-UHFFFAOYSA-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.
What are the key properties of 2-octadeca-9,12-dienoxyethanamine?
2-octadeca-9,12-dienoxyethanamine 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-octadeca-9,12-dienoxyethanamine is sourced from PubChem (CID 123965173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).