N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine

C25H49NO — CID 58391201

IUPACN-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCCNCCCC
InChIInChI=1S/C25H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-25-21-23-26-22-6-4-2/h9-10,12-13,26H,3-8,11,14-25H2,1-2H3/b10-9-,13-12-
InChIKeyZWLVNJZPGWLQLL-UTJQPWESSA-N
MW379.67 g/mol
LogP7.60
Rot. Bonds22

About N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine

N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine (PubChem CID 58391201) has the molecular formula C25H49NO and a molecular weight of 379.67 g/mol. Its IUPAC name is N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine
PubChem CID58391201
Molecular FormulaC25H49NO
Molecular Weight379.67 g/mol
Exact Mass379.38
IUPAC NameN-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCCNCCCC
InChIInChI=1S/C25H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-25-21-23-26-22-6-4-2/h9-10,12-13,26H,3-8,11,14-25H2,1-2H3/b10-9-,13-12-
InChIKeyZWLVNJZPGWLQLL-UTJQPWESSA-N
XLogP7.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.67
LogP ≤ 57.60
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 N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine?
The IUPAC name of N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine (CID 58391201) is N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine.
What is the SMILES notation for N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine?
The canonical SMILES for N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCCCNCCCC.
What is the InChIKey of N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine?
The InChIKey is ZWLVNJZPGWLQLL-UTJQPWESSA-N. The full InChI is InChI=1S/C25H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-25-21-23-26-22-6-4-2/h9-10,12-13,26H,3-8,11,14-25H2,1-2H3/b10-9-,13-12-.
What are the key properties of N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine?
N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine has a molecular weight of 379.67 g/mol, XLogP of 7.60, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine is sourced from PubChem (CID 58391201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).