[2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate

C35H61NO6 — CID 144929453

About [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate

[2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate (PubChem CID 144929453) has the molecular formula C35H61NO6 and a molecular weight of 591.87 g/mol. Its IUPAC name is [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate.

Molecular Properties

• Compound Name: [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate
• PubChem CID: 144929453
• Molecular Formula: C35H61NO6
• Molecular Weight: 591.87 g/mol
• Exact Mass: 591.45
• IUPAC Name: [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate
• SMILES: C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C)OC(=O)CCCCCCC/C=C/N
• InChI: InChI=1S/C35H61NO6/c1-3-5-7-9-11-14-18-22-26-33(37)40-30-32(42-35(39)28-24-20-16-13-17-21-25-29-36)31-41-34(38)27-23-19-15-12-10-8-6-4-2/h3-6,25,29,32H,7-24,26-28,30-31,36H2,1-2H3/b5-3-,6-4+,29-25+
• InChIKey: IOABZMBATFAQOJ-NWKXMDRMSA-N
• XLogP: 8.80
• TPSA: 104.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.87
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
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 [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate?

The IUPAC name of [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate (CID 144929453) is [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate.

What is the SMILES notation for [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate?

The canonical SMILES for [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate is C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C)OC(=O)CCCCCCC/C=C/N.

What is the InChIKey of [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate?

The InChIKey is IOABZMBATFAQOJ-NWKXMDRMSA-N. The full InChI is InChI=1S/C35H61NO6/c1-3-5-7-9-11-14-18-22-26-33(37)40-30-32(42-35(39)28-24-20-16-13-17-21-25-29-36)31-41-34(38)27-23-19-15-12-10-8-6-4-2/h3-6,25,29,32H,7-24,26-28,30-31,36H2,1-2H3/b5-3-,6-4+,29-25+.

What are the key properties of [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate?

[2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate has a molecular weight of 591.87 g/mol, XLogP of 8.80, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate is sourced from PubChem (CID 144929453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).