N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine

C42H79NO2 — CID 118227672

About N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine

N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine (PubChem CID 118227672) has the molecular formula C42H79NO2 and a molecular weight of 630.10 g/mol. Its IUPAC name is N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine.

Molecular Properties

• Compound Name: N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine
• PubChem CID: 118227672
• Molecular Formula: C42H79NO2
• Molecular Weight: 630.10 g/mol
• Exact Mass: 629.61
• IUPAC Name: N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCCCC)OCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C42H79NO2/c1-4-7-10-12-14-16-18-20-22-24-25-27-29-31-33-35-38-44-41-42(40-43-37-9-6-3)45-39-36-34-32-30-28-26-23-21-19-17-15-13-11-8-5-2/h14-17,20-23,42-43H,4-13,18-19,24-41H2,1-3H3/b16-14-,17-15-,22-20-,23-21-
• InChIKey: MEWCKGHAUIKVQV-ZPPAUJSGSA-N
• XLogP: 13.01
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.10
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine?

The IUPAC name of N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine (CID 118227672) is N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine.

What is the SMILES notation for N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine?

The canonical SMILES for N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCCCC)OCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine?

The InChIKey is MEWCKGHAUIKVQV-ZPPAUJSGSA-N. The full InChI is InChI=1S/C42H79NO2/c1-4-7-10-12-14-16-18-20-22-24-25-27-29-31-33-35-38-44-41-42(40-43-37-9-6-3)45-39-36-34-32-30-28-26-23-21-19-17-15-13-11-8-5-2/h14-17,20-23,42-43H,4-13,18-19,24-41H2,1-3H3/b16-14-,17-15-,22-20-,23-21-.

What are the key properties of N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine?

N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine has a molecular weight of 630.10 g/mol, XLogP of 13.01, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]butan-1-amine is sourced from PubChem (CID 118227672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).