5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid

C40H57NO9 — CID 21406043

About 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid

5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid (PubChem CID 21406043) has the molecular formula C40H57NO9 and a molecular weight of 695.89 g/mol. Its IUPAC name is 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid
• PubChem CID: 21406043
• Molecular Formula: C40H57NO9
• Molecular Weight: 695.89 g/mol
• Exact Mass: 695.40
• IUPAC Name: 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1c(C(=O)O)cc(OC(C(=O)Nc2ccccc2)C(=O)C(C)(C)C)cc1C(=O)O
• InChI: InChI=1S/C40H57NO9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-49-39(48)33-31(37(44)45)27-30(28-32(33)38(46)47)50-34(35(42)40(2,3)4)36(43)41-29-24-21-20-22-25-29/h20-22,24-25,27-28,34H,5-19,23,26H2,1-4H3,(H,41,43)(H,44,45)(H,46,47)
• InChIKey: DMUFYBSPJUGUJT-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 156.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.89
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid?

The IUPAC name of 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid (CID 21406043) is 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid is CCCCCCCCCCCCCCCCCCOC(=O)c1c(C(=O)O)cc(OC(C(=O)Nc2ccccc2)C(=O)C(C)(C)C)cc1C(=O)O.

What is the InChIKey of 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid?

The InChIKey is DMUFYBSPJUGUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57NO9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-49-39(48)33-31(37(44)45)27-30(28-32(33)38(46)47)50-34(35(42)40(2,3)4)36(43)41-29-24-21-20-22-25-29/h20-22,24-25,27-28,34H,5-19,23,26H2,1-4H3,(H,41,43)(H,44,45)(H,46,47).

What are the key properties of 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid?

5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid has a molecular weight of 695.89 g/mol, XLogP of 9.50, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-anilino-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy-2-octadecoxycarbonylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21406043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).