13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide

C₂₇H₄₅NO₃ — CID 169317139

About 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide

13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide (PubChem CID 169317139) has the molecular formula C₂₇H₄₅NO₃ and a molecular weight of 431.66 g/mol. Its IUPAC name is 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide.

Molecular Properties

• Compound Name: 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide
• PubChem CID: 169317139
• Molecular Formula: C₂₇H₄₅NO₃
• Molecular Weight: 431.66 g/mol
• Exact Mass: 431.34
• IUPAC Name: 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide
• SMILES: CC(C)COCc1ccc(CNC(=O)CCCCCCCCCCC(=O)C(C)C)cc1
• InChI: InChI=1S/C27H45NO3/c1-22(2)20-31-21-25-17-15-24(16-18-25)19-28-27(30)14-12-10-8-6-5-7-9-11-13-26(29)23(3)4/h15-18,22-23H,5-14,19-21H2,1-4H3,(H,28,30)
• InChIKey: XAISRXVGBZRDSJ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
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 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide?

The IUPAC name of 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide (CID 169317139) is 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide.

What is the SMILES notation for 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide?

The canonical SMILES for 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide is CC(C)COCc1ccc(CNC(=O)CCCCCCCCCCC(=O)C(C)C)cc1.

What is the InChIKey of 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide?

The InChIKey is XAISRXVGBZRDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-22(2)20-31-21-25-17-15-24(16-18-25)19-28-27(30)14-12-10-8-6-5-7-9-11-13-26(29)23(3)4/h15-18,22-23H,5-14,19-21H2,1-4H3,(H,28,30).

What are the key properties of 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide?

13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide has a molecular weight of 431.66 g/mol, XLogP of 6.60, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-N-[[4-(2-methylpropoxymethyl)phenyl]methyl]-12-oxotetradecanamide is sourced from PubChem (CID 169317139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169317139 — identifiers, structure, computed properties (public domain)

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