2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

C38H70N2O12 — CID 91282853

About 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (PubChem CID 91282853) has the molecular formula C38H70N2O12 and a molecular weight of 746.98 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• PubChem CID: 91282853
• Molecular Formula: C38H70N2O12
• Molecular Weight: 746.98 g/mol
• Exact Mass: 746.49
• IUPAC Name: 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C38H70N2O12/c1-38(2,3)52-36(45)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-33(41)39-23-25-49-27-29-51-31-30-50-28-26-48-24-22-34(42)40-32(37(46)47)20-21-35(43)44/h32H,4-31H2,1-3H3,(H,39,41)(H,40,42)(H,43,44)(H,46,47)
• InChIKey: VFLYBLWCJYCMCJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 196.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.98
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
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 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The IUPAC name of 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (CID 91282853) is 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The InChIKey is VFLYBLWCJYCMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O12/c1-38(2,3)52-36(45)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-33(41)39-23-25-49-27-29-51-31-30-50-28-26-48-24-22-34(42)40-32(37(46)47)20-21-35(43)44/h32H,4-31H2,1-3H3,(H,39,41)(H,40,42)(H,43,44)(H,46,47).

What are the key properties of 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid has a molecular weight of 746.98 g/mol, XLogP of 5.58, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is sourced from PubChem (CID 91282853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).