3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid

C24H26O2 — CID 178096887

About 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid

3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid (PubChem CID 178096887) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
• PubChem CID: 178096887
• Molecular Formula: C24H26O2
• Molecular Weight: 346.47 g/mol
• Exact Mass: 346.19
• IUPAC Name: 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1C#Cc1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C24H26O2/c1-16-14-19(22(25)26)10-9-18(16)8-6-17-7-11-20-21(15-17)24(4,5)13-12-23(20,2)3/h7,9-11,14-15H,12-13H2,1-5H3,(H,25,26)
• InChIKey: OQZPPEAQJQNMNW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.47
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?

The IUPAC name of 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid (CID 178096887) is 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid.

What is the SMILES notation for 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?

The canonical SMILES for 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid is Cc1cc(C(=O)O)ccc1C#Cc1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?

The InChIKey is OQZPPEAQJQNMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-16-14-19(22(25)26)10-9-18(16)8-6-17-7-11-20-21(15-17)24(4,5)13-12-23(20,2)3/h7,9-11,14-15H,12-13H2,1-5H3,(H,25,26).

What are the key properties of 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?

3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid has a molecular weight of 346.47 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid is sourced from PubChem (CID 178096887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).