1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane

C52H111NO5 — CID 169229332

About 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane

1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane (PubChem CID 169229332) has the molecular formula C52H111NO5 and a molecular weight of 830.46 g/mol. Its IUPAC name is 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane.

Molecular Properties

• Compound Name: 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane
• PubChem CID: 169229332
• Molecular Formula: C52H111NO5
• Molecular Weight: 830.46 g/mol
• Exact Mass: 829.85
• IUPAC Name: 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane
• SMILES: CCC.CCCCCCCCC(CCCCCC)C(O)OCC.CCCCCCCCC(CCCCCCC)C(=O)O.CCCCCCN(CCCO)CCCCC
• InChI: InChI=1S/C18H38O2.C17H34O2.C14H31NO.C3H8/c1-4-7-9-11-12-14-16-17(18(19)20-6-3)15-13-10-8-5-2;1-3-5-7-9-11-13-15-16(17(18)19)14-12-10-8-6-4-2;1-3-5-7-9-12-15(13-10-14-16)11-8-6-4-2;1-3-2/h17-19H,4-16H2,1-3H3;16H,3-15H2,1-2H3,(H,18,19);16H,3-14H2,1-2H3;3H2,1-2H3
• InChIKey: PFKWOIFMJOVQGJ-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.46
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane?

The IUPAC name of 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane (CID 169229332) is 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane.

What is the SMILES notation for 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane?

The canonical SMILES for 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane is CCC.CCCCCCCCC(CCCCCC)C(O)OCC.CCCCCCCCC(CCCCCCC)C(=O)O.CCCCCCN(CCCO)CCCCC.

What is the InChIKey of 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane?

The InChIKey is PFKWOIFMJOVQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2.C17H34O2.C14H31NO.C3H8/c1-4-7-9-11-12-14-16-17(18(19)20-6-3)15-13-10-8-5-2;1-3-5-7-9-11-13-15-16(17(18)19)14-12-10-8-6-4-2;1-3-5-7-9-12-15(13-10-14-16)11-8-6-4-2;1-3-2/h17-19H,4-16H2,1-3H3;16H,3-15H2,1-2H3,(H,18,19);16H,3-14H2,1-2H3;3H2,1-2H3.

What are the key properties of 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane?

1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane has a molecular weight of 830.46 g/mol, XLogP of 16.33, 41 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-2-hexyldecan-1-ol;2-heptyldecanoic acid;3-[hexyl(pentyl)amino]propan-1-ol;propane is sourced from PubChem (CID 169229332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).