4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid

C25H30O5 — CID 10158493

About 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid

4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid (PubChem CID 10158493) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid
• PubChem CID: 10158493
• Molecular Formula: C25H30O5
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.21
• IUPAC Name: 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid
• SMILES: CCOC(C(=O)Oc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H30O5/c1-6-29-21(23(28)30-18-10-7-16(8-11-18)22(26)27)17-9-12-19-20(15-17)25(4,5)14-13-24(19,2)3/h7-12,15,21H,6,13-14H2,1-5H3,(H,26,27)
• InChIKey: NKUCRUYUGQPYQF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid?

The IUPAC name of 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid (CID 10158493) is 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid.

What is the SMILES notation for 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid?

The canonical SMILES for 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid is CCOC(C(=O)Oc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid?

The InChIKey is NKUCRUYUGQPYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-6-29-21(23(28)30-18-10-7-16(8-11-18)22(26)27)17-9-12-19-20(15-17)25(4,5)14-13-24(19,2)3/h7-12,15,21H,6,13-14H2,1-5H3,(H,26,27).

What are the key properties of 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid?

4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid has a molecular weight of 410.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-ethoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoic acid is sourced from PubChem (CID 10158493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).