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

C28H34O3Se — CID 101046276

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

3-[2-[(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoic acid (PubChem CID 101046276) has the molecular formula C28H34O3Se and a molecular weight of 497.54 g/mol. Its IUPAC name is 3-[2-[(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoic acid
• PubChem CID: 101046276
• Molecular Formula: C28H34O3Se
• Molecular Weight: 497.54 g/mol
• Exact Mass: 498.17
• IUPAC Name: 3-[2-[(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoic acid
• SMILES: CCCCCOc1cc2c(cc1[Se]C#Cc1cccc(C(=O)O)c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H34O3Se/c1-6-7-8-15-31-24-18-22-23(28(4,5)14-13-27(22,2)3)19-25(24)32-16-12-20-10-9-11-21(17-20)26(29)30/h9-11,17-19H,6-8,13-15H2,1-5H3,(H,29,30)
• InChIKey: WVLLQZIDHMUHOQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoic acid (CID 101046276) is 3-[2-[(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoic acid.

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

The canonical SMILES for 3-[2-[(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoic acid is CCCCCOc1cc2c(cc1[Se]C#Cc1cccc(C(=O)O)c1)C(C)(C)CCC2(C)C.

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

The InChIKey is WVLLQZIDHMUHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O3Se/c1-6-7-8-15-31-24-18-22-23(28(4,5)14-13-27(22,2)3)19-25(24)32-16-12-20-10-9-11-21(17-20)26(29)30/h9-11,17-19H,6-8,13-15H2,1-5H3,(H,29,30).

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

3-[2-[(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoic acid has a molecular weight of 497.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoic acid is sourced from PubChem (CID 101046276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).