2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one

C30H41NO8 — CID 162356757

About 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one

2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one (PubChem CID 162356757) has the molecular formula C30H41NO8 and a molecular weight of 543.66 g/mol. Its IUPAC name is 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one.

Molecular Properties

• Compound Name: 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one
• PubChem CID: 162356757
• Molecular Formula: C30H41NO8
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.28
• IUPAC Name: 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one
• SMILES: CCC(C)(C)C=O.COCCOCCOCCOCCOc1ccc(-c2cc3ccncc3oc2=O)cc1C
• InChI: InChI=1S/C24H29NO7.C6H12O/c1-18-15-19(21-16-20-5-6-25-17-23(20)32-24(21)26)3-4-22(18)31-14-13-30-12-11-29-10-9-28-8-7-27-2;1-4-6(2,3)5-7/h3-6,15-17H,7-14H2,1-2H3;5H,4H2,1-3H3
• InChIKey: RADJBLDCCNKZHP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 106.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one?

The IUPAC name of 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one (CID 162356757) is 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one.

What is the SMILES notation for 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one?

The canonical SMILES for 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one is CCC(C)(C)C=O.COCCOCCOCCOCCOc1ccc(-c2cc3ccncc3oc2=O)cc1C.

What is the InChIKey of 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one?

The InChIKey is RADJBLDCCNKZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7.C6H12O/c1-18-15-19(21-16-20-5-6-25-17-23(20)32-24(21)26)3-4-22(18)31-14-13-30-12-11-29-10-9-28-8-7-27-2;1-4-6(2,3)5-7/h3-6,15-17H,7-14H2,1-2H3;5H,4H2,1-3H3.

What are the key properties of 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one?

2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one has a molecular weight of 543.66 g/mol, XLogP of 4.86, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutanal;3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methylphenyl]pyrano[2,3-c]pyridin-2-one is sourced from PubChem (CID 162356757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).