SJAUBZIKIBMHFB-UHFFFAOYSA-N

C₂₇H₅₃NO₃ — CID 91717771

About SJAUBZIKIBMHFB-UHFFFAOYSA-N

SJAUBZIKIBMHFB-UHFFFAOYSA-N (PubChem CID 91717771) has the molecular formula C₂₇H₅₃NO₃ and a molecular weight of 439.73 g/mol. Its IUPAC name is pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: SJAUBZIKIBMHFB-UHFFFAOYSA-N
• PubChem CID: 91717771
• Molecular Formula: C₂₇H₅₃NO₃
• Molecular Weight: 439.73 g/mol
• Exact Mass: 439.40
• IUPAC Name: pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
• SMILES: CCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
• InChI: InChI=1S/C27H53NO3/c1-6-11-16-21-31-27(30)20-15-14-19-26(29)28(22-24(9-4)17-12-7-2)23-25(10-5)18-13-8-3/h24-25H,6-23H2,1-5H3
• InChIKey: SJAUBZIKIBMHFB-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.73
LogP ≤ 5	7.54
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 SJAUBZIKIBMHFB-UHFFFAOYSA-N?

The IUPAC name of SJAUBZIKIBMHFB-UHFFFAOYSA-N (CID 91717771) is pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

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

The canonical SMILES for SJAUBZIKIBMHFB-UHFFFAOYSA-N is CCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC.

What is the InChIKey of SJAUBZIKIBMHFB-UHFFFAOYSA-N?

The InChIKey is SJAUBZIKIBMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-6-11-16-21-31-27(30)20-15-14-19-26(29)28(22-24(9-4)17-12-7-2)23-25(10-5)18-13-8-3/h24-25H,6-23H2,1-5H3.

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

SJAUBZIKIBMHFB-UHFFFAOYSA-N has a molecular weight of 439.73 g/mol, XLogP of 7.54, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for SJAUBZIKIBMHFB-UHFFFAOYSA-N is sourced from PubChem (CID 91717771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91717771 — identifiers, structure, computed properties (public domain)

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