3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate

C47H91NO2 — CID 151312855

About 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate

3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate (PubChem CID 151312855) has the molecular formula C47H91NO2 and a molecular weight of 702.25 g/mol. Its IUPAC name is 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate.

Molecular Properties

• Compound Name: 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
• PubChem CID: 151312855
• Molecular Formula: C47H91NO2
• Molecular Weight: 702.25 g/mol
• Exact Mass: 701.70
• IUPAC Name: 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCN(C)C
• InChI: InChI=1S/C47H91NO2/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32-38-45(40-35-43-48(4)5)39-33-28-25-26-29-34-41-47(49)50-44-42-46(36-30-10-7-2)37-31-11-8-3/h14-15,17-18,45-46H,6-13,16,19-44H2,1-5H3/b15-14-,18-17-
• InChIKey: OEUGYSJRGRLLHC-NFYLBXPESA-N
• XLogP: 15.37
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 40
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.25
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
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 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate?

The IUPAC name of 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate (CID 151312855) is 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate.

What is the SMILES notation for 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate?

The canonical SMILES for 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCN(C)C.

What is the InChIKey of 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate?

The InChIKey is OEUGYSJRGRLLHC-NFYLBXPESA-N. The full InChI is InChI=1S/C47H91NO2/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32-38-45(40-35-43-48(4)5)39-33-28-25-26-29-34-41-47(49)50-44-42-46(36-30-10-7-2)37-31-11-8-3/h14-15,17-18,45-46H,6-13,16,19-44H2,1-5H3/b15-14-,18-17-.

What are the key properties of 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate?

3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate has a molecular weight of 702.25 g/mol, XLogP of 15.37, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate is sourced from PubChem (CID 151312855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).