RJYYGJLZTKIQGD-UHFFFAOYSA-N

C₂₄H₄₇NO₃ — CID 91717803

About RJYYGJLZTKIQGD-UHFFFAOYSA-N

RJYYGJLZTKIQGD-UHFFFAOYSA-N (PubChem CID 91717803) has the molecular formula C₂₄H₄₇NO₃ and a molecular weight of 397.64 g/mol. Its IUPAC name is ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: RJYYGJLZTKIQGD-UHFFFAOYSA-N
• PubChem CID: 91717803
• Molecular Formula: C₂₄H₄₇NO₃
• Molecular Weight: 397.64 g/mol
• Exact Mass: 397.36
• IUPAC Name: ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
• SMILES: CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCC
• InChI: InChI=1S/C24H47NO3/c1-6-11-15-21(8-3)19-25(20-22(9-4)16-12-7-2)23(26)17-13-14-18-24(27)28-10-5/h21-22H,6-20H2,1-5H3
• InChIKey: RJYYGJLZTKIQGD-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of RJYYGJLZTKIQGD-UHFFFAOYSA-N?

The IUPAC name of RJYYGJLZTKIQGD-UHFFFAOYSA-N (CID 91717803) is ethyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

What is the SMILES notation for RJYYGJLZTKIQGD-UHFFFAOYSA-N?

The canonical SMILES for RJYYGJLZTKIQGD-UHFFFAOYSA-N is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCC.

What is the InChIKey of RJYYGJLZTKIQGD-UHFFFAOYSA-N?

The InChIKey is RJYYGJLZTKIQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-6-11-15-21(8-3)19-25(20-22(9-4)16-12-7-2)23(26)17-13-14-18-24(27)28-10-5/h21-22H,6-20H2,1-5H3.

What are the key properties of RJYYGJLZTKIQGD-UHFFFAOYSA-N?

RJYYGJLZTKIQGD-UHFFFAOYSA-N has a molecular weight of 397.64 g/mol, XLogP of 6.37, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for RJYYGJLZTKIQGD-UHFFFAOYSA-N is sourced from PubChem (CID 91717803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91717803 — identifiers, structure, computed properties (public domain)

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