1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate

C38H71NO4 — CID 134388273

About 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate

1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate (PubChem CID 134388273) has the molecular formula C38H71NO4 and a molecular weight of 605.99 g/mol. Its IUPAC name is 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate.

Molecular Properties

• Compound Name: 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate
• PubChem CID: 134388273
• Molecular Formula: C38H71NO4
• Molecular Weight: 605.99 g/mol
• Exact Mass: 605.54
• IUPAC Name: 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CCCN(C)C)C(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C38H71NO4/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-43-38(41)36(32-31-33-39(3)4)37(40)42-34-29-27-25-23-16-14-12-10-8-6-2/h13,15,18-19,36H,5-12,14,16-17,20-35H2,1-4H3/b15-13-,19-18-
• InChIKey: MTMOOZZJDFMOGI-WITMPDRSSA-N
• XLogP: 10.77
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.99
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate?

The IUPAC name of 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate (CID 134388273) is 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate.

What is the SMILES notation for 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate?

The canonical SMILES for 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CCCN(C)C)C(=O)OCCCCCCCCCCCC.

What is the InChIKey of 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate?

The InChIKey is MTMOOZZJDFMOGI-WITMPDRSSA-N. The full InChI is InChI=1S/C38H71NO4/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-43-38(41)36(32-31-33-39(3)4)37(40)42-34-29-27-25-23-16-14-12-10-8-6-2/h13,15,18-19,36H,5-12,14,16-17,20-35H2,1-4H3/b15-13-,19-18-.

What are the key properties of 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate?

1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate has a molecular weight of 605.99 g/mol, XLogP of 10.77, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate is sourced from PubChem (CID 134388273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).