3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine

C21H41NO — CID 5473642

IUPAC3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCCCN
InChIInChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h6-7,9-10H,2-5,8,11-22H2,1H3/b7-6+,10-9+
InChIKeyRIFABNABTLCERU-AVQMFFATSA-N
MW323.57 g/mol
LogP6.17
Rot. Bonds18

About 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine

3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine (PubChem CID 5473642) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine.

Molecular Properties

Compound Name3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
PubChem CID5473642
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCCCN
InChIInChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h6-7,9-10H,2-5,8,11-22H2,1H3/b7-6+,10-9+
InChIKeyRIFABNABTLCERU-AVQMFFATSA-N
XLogP6.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 56.17
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 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine?
The IUPAC name of 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine (CID 5473642) is 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine.
What is the SMILES notation for 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine?
The canonical SMILES for 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine is CCCCC/C=C/C/C=C/CCCCCCCCOCCCN.
What is the InChIKey of 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine?
The InChIKey is RIFABNABTLCERU-AVQMFFATSA-N. The full InChI is InChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h6-7,9-10H,2-5,8,11-22H2,1H3/b7-6+,10-9+.
What are the key properties of 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine?
3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine has a molecular weight of 323.57 g/mol, XLogP of 6.17, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine is sourced from PubChem (CID 5473642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).