2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate

C55H110N2O12 — CID 167473851

About 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate

2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate (PubChem CID 167473851) has the molecular formula C55H110N2O12 and a molecular weight of 991.49 g/mol. Its IUPAC name is 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate
• PubChem CID: 167473851
• Molecular Formula: C55H110N2O12
• Molecular Weight: 991.49 g/mol
• Exact Mass: 990.81
• IUPAC Name: 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate
• SMILES: CCCCCCCCCCCCCC(C)(C)C(=O)OCC(COC(=O)NCCOCCOCCNC(=O)OCC(C)(C)OCC(C)C)OC.CCCCCCCCCCCCCC(C)(C)C=O.CO
• InChI: InChI=1S/C37H72N2O10.C17H34O.CH4O/c1-9-10-11-12-13-14-15-16-17-18-19-20-36(4,5)33(40)46-28-32(43-8)29-47-34(41)38-21-23-44-25-26-45-24-22-39-35(42)48-30-37(6,7)49-27-31(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-17(2,3)16-18;1-2/h31-32H,9-30H2,1-8H3,(H,38,41)(H,39,42);16H,4-15H2,1-3H3;2H,1H3
• InChIKey: GVNJRYOZXYHGLB-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 177.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.49
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate?

The IUPAC name of 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate (CID 167473851) is 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate.

What is the SMILES notation for 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate?

The canonical SMILES for 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate is CCCCCCCCCCCCCC(C)(C)C(=O)OCC(COC(=O)NCCOCCOCCNC(=O)OCC(C)(C)OCC(C)C)OC.CCCCCCCCCCCCCC(C)(C)C=O.CO.

What is the InChIKey of 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate?

The InChIKey is GVNJRYOZXYHGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72N2O10.C17H34O.CH4O/c1-9-10-11-12-13-14-15-16-17-18-19-20-36(4,5)33(40)46-28-32(43-8)29-47-34(41)38-21-23-44-25-26-45-24-22-39-35(42)48-30-37(6,7)49-27-31(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-17(2,3)16-18;1-2/h31-32H,9-30H2,1-8H3,(H,38,41)(H,39,42);16H,4-15H2,1-3H3;2H,1H3.

What are the key properties of 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate?

2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate has a molecular weight of 991.49 g/mol, XLogP of 12.73, 45 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate is sourced from PubChem (CID 167473851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).