(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate

C54H102N2O8 — CID 170975991

About (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate

(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate (PubChem CID 170975991) has the molecular formula C54H102N2O8 and a molecular weight of 907.42 g/mol. Its IUPAC name is (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
• PubChem CID: 170975991
• Molecular Formula: C54H102N2O8
• Molecular Weight: 907.42 g/mol
• Exact Mass: 906.76
• IUPAC Name: (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCCCCOC(=O)C(C)(C)CCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CCN(C)C)CN1CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C54H102N2O8/c1-8-11-14-17-19-20-21-27-35-44-62-53(60)54(4,5)40-32-25-28-34-43-61-52(59)49-45-48(64-51(58)39-42-55(6)7)46-56(49)41-33-26-22-24-31-38-50(57)63-47(36-29-16-13-10-3)37-30-23-18-15-12-9-2/h47-49H,8-46H2,1-7H3/t47?,48-,49-/m0/s1
• InChIKey: UMKMVOPEOVRSHH-GWNUAKRESA-N
• XLogP: 13.49
• TPSA: 111.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.42
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate?

The IUPAC name of (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate (CID 170975991) is (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate?

The canonical SMILES for (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)C(C)(C)CCCCCCOC(=O)[C@@H]1C[C@H](OC(=O)CCN(C)C)CN1CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC.

What is the InChIKey of (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate?

The InChIKey is UMKMVOPEOVRSHH-GWNUAKRESA-N. The full InChI is InChI=1S/C54H102N2O8/c1-8-11-14-17-19-20-21-27-35-44-62-53(60)54(4,5)40-32-25-28-34-43-61-52(59)49-45-48(64-51(58)39-42-55(6)7)46-56(49)41-33-26-22-24-31-38-50(57)63-47(36-29-16-13-10-3)37-30-23-18-15-12-9-2/h47-49H,8-46H2,1-7H3/t47?,48-,49-/m0/s1.

What are the key properties of (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate?

(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate has a molecular weight of 907.42 g/mol, XLogP of 13.49, 44 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 170975991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).