1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate

C40H73NO6 — CID 58070074

About 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate

1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate (PubChem CID 58070074) has the molecular formula C40H73NO6 and a molecular weight of 664.03 g/mol. Its IUPAC name is 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate.

Molecular Properties

• Compound Name: 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
• PubChem CID: 58070074
• Molecular Formula: C40H73NO6
• Molecular Weight: 664.03 g/mol
• Exact Mass: 663.54
• IUPAC Name: 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
• SMILES: CCCCCCCC/C=C\CCOC(=O)CCCCC(CCCCC(=O)OC/C=C\CCCCCCCC)OC(=O)CCCN(C)C
• InChI: InChI=1S/C40H73NO6/c1-5-7-9-11-13-15-17-19-21-27-36-46-39(43)32-25-23-30-37(47-40(44)33-28-34-41(3)4)29-22-24-31-38(42)45-35-26-20-18-16-14-12-10-8-6-2/h19-21,26,37H,5-18,22-25,27-36H2,1-4H3/b21-19-,26-20-
• InChIKey: HSHCPZZBLYLRKI-WEHWYFFISA-N
• XLogP: 10.45
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.03
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate?

The IUPAC name of 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate (CID 58070074) is 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate.

What is the SMILES notation for 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate?

The canonical SMILES for 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate is CCCCCCCC/C=C\CCOC(=O)CCCCC(CCCCC(=O)OC/C=C\CCCCCCCC)OC(=O)CCCN(C)C.

What is the InChIKey of 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate?

The InChIKey is HSHCPZZBLYLRKI-WEHWYFFISA-N. The full InChI is InChI=1S/C40H73NO6/c1-5-7-9-11-13-15-17-19-21-27-36-46-39(43)32-25-23-30-37(47-40(44)33-28-34-41(3)4)29-22-24-31-38(42)45-35-26-20-18-16-14-12-10-8-6-2/h19-21,26,37H,5-18,22-25,27-36H2,1-4H3/b21-19-,26-20-.

What are the key properties of 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate?

1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate has a molecular weight of 664.03 g/mol, XLogP of 10.45, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate is sourced from PubChem (CID 58070074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).