16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

C34H59NO11 — CID 58238722

About 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (PubChem CID 58238722) has the molecular formula C34H59NO11 and a molecular weight of 657.84 g/mol. Its IUPAC name is 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• PubChem CID: 58238722
• Molecular Formula: C34H59NO11
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.41
• IUPAC Name: 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• SMILES: CC(=O)CCC(CC(=O)COCC(=O)CCCOCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C34H59NO11/c1-28(36)18-19-29(34(42)43)25-31(38)27-46-26-30(37)15-14-21-44-23-24-45-22-20-35-32(39)16-12-10-8-6-4-2-3-5-7-9-11-13-17-33(40)41/h29H,2-27H2,1H3,(H,35,39)(H,40,41)(H,42,43)
• InChIKey: HDKHCOOWPYTTII-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 182.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (CID 58238722) is 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is CC(=O)CCC(CC(=O)COCC(=O)CCCOCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The InChIKey is HDKHCOOWPYTTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59NO11/c1-28(36)18-19-29(34(42)43)25-31(38)27-46-26-30(37)15-14-21-44-23-24-45-22-20-35-32(39)16-12-10-8-6-4-2-3-5-7-9-11-13-17-33(40)41/h29H,2-27H2,1H3,(H,35,39)(H,40,41)(H,42,43).

What are the key properties of 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid has a molecular weight of 657.84 g/mol, XLogP of 5.08, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 58238722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).