AJBMVWNXJMRHID-UHFFFAOYSA-N

C₂₀H₂₃NO₄ — CID 91710089

About AJBMVWNXJMRHID-UHFFFAOYSA-N

AJBMVWNXJMRHID-UHFFFAOYSA-N (PubChem CID 91710089) has the molecular formula C₂₀H₂₃NO₄ and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate.

Molecular Properties

• Compound Name: AJBMVWNXJMRHID-UHFFFAOYSA-N
• PubChem CID: 91710089
• Molecular Formula: C₂₀H₂₃NO₄
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.16
• IUPAC Name: 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
• SMILES: CCCCOC(=O)c1cccc(C(=O)OCCCc2ccccc2)n1
• InChI: InChI=1S/C20H23NO4/c1-2-3-14-24-19(22)17-12-7-13-18(21-17)20(23)25-15-8-11-16-9-5-4-6-10-16/h4-7,9-10,12-13H,2-3,8,11,14-15H2,1H3
• InChIKey: AJBMVWNXJMRHID-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of AJBMVWNXJMRHID-UHFFFAOYSA-N (CID 91710089) is 2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate.

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

The canonical SMILES for AJBMVWNXJMRHID-UHFFFAOYSA-N is CCCCOC(=O)c1cccc(C(=O)OCCCc2ccccc2)n1.

What is the InChIKey of AJBMVWNXJMRHID-UHFFFAOYSA-N?

The InChIKey is AJBMVWNXJMRHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-3-14-24-19(22)17-12-7-13-18(21-17)20(23)25-15-8-11-16-9-5-4-6-10-16/h4-7,9-10,12-13H,2-3,8,11,14-15H2,1H3.

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

AJBMVWNXJMRHID-UHFFFAOYSA-N has a molecular weight of 341.41 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for AJBMVWNXJMRHID-UHFFFAOYSA-N is sourced from PubChem (CID 91710089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91710089 — identifiers, structure, computed properties (public domain)

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