[(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate

C43H75NO2 — CID 54670825

About [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate

[(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate (PubChem CID 54670825) has the molecular formula C43H75NO2 and a molecular weight of 638.08 g/mol. Its IUPAC name is [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate
• PubChem CID: 54670825
• Molecular Formula: C43H75NO2
• Molecular Weight: 638.08 g/mol
• Exact Mass: 637.58
• IUPAC Name: [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCC(CCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C
• InChI: InChI=1S/C43H75NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,25-28,42H,5-12,17-18,23-24,29-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-
• InChIKey: SSORWDOBUZYXES-UEADRGIISA-N
• XLogP: 13.20
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.08
LogP ≤ 5	13.20
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 [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate?

The IUPAC name of [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate (CID 54670825) is [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate.

What is the SMILES notation for [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate?

The canonical SMILES for [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCC(CCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C.

What is the InChIKey of [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate?

The InChIKey is SSORWDOBUZYXES-UEADRGIISA-N. The full InChI is InChI=1S/C43H75NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,25-28,42H,5-12,17-18,23-24,29-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-.

What are the key properties of [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate?

[(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate has a molecular weight of 638.08 g/mol, XLogP of 13.20, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 54670825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).