4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid

C39H71NO11 — CID 157141662

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid (PubChem CID 157141662) has the molecular formula C39H71NO11 and a molecular weight of 729.99 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid.

Molecular Properties

• Compound Name: 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid
• PubChem CID: 157141662
• Molecular Formula: C39H71NO11
• Molecular Weight: 729.99 g/mol
• Exact Mass: 729.50
• IUPAC Name: 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CC(CCC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H71NO11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34(41)20-18-24-47-26-29-50-32-36(43)40-23-25-48-27-28-49-31-35(42)30-33(21-22-37(44)45)38(46)51-39(2,3)4/h33H,5-32H2,1-4H3,(H,40,43)(H,44,45)
• InChIKey: AKGIGQYXNUAHFK-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.99
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid?

The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid (CID 157141662) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid.

What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid?

The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid is CCCCCCCCCCCCCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CC(CCC(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid?

The InChIKey is AKGIGQYXNUAHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71NO11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34(41)20-18-24-47-26-29-50-32-36(43)40-23-25-48-27-28-49-31-35(42)30-33(21-22-37(44)45)38(46)51-39(2,3)4/h33H,5-32H2,1-4H3,(H,40,43)(H,44,45).

What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid?

4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid has a molecular weight of 729.99 g/mol, XLogP of 6.78, 37 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid is sourced from PubChem (CID 157141662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).