5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid

C26H32O5S — CID 11305625

About 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid

5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid (PubChem CID 11305625) has the molecular formula C26H32O5S and a molecular weight of 456.60 g/mol. Its IUPAC name is 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid
• PubChem CID: 11305625
• Molecular Formula: C26H32O5S
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.20
• IUPAC Name: 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid
• SMILES: CCOCCOc1cc(C(O)C#Cc2cc(C(=O)O)cs2)cc2c1C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H32O5S/c1-6-30-11-12-31-22-15-17(14-20-23(22)26(4,5)10-9-25(20,2)3)21(27)8-7-19-13-18(16-32-19)24(28)29/h13-16,21,27H,6,9-12H2,1-5H3,(H,28,29)
• InChIKey: NTQMMIVAPRKAPE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid?

The IUPAC name of 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid (CID 11305625) is 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid?

The canonical SMILES for 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid is CCOCCOc1cc(C(O)C#Cc2cc(C(=O)O)cs2)cc2c1C(C)(C)CCC2(C)C.

What is the InChIKey of 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid?

The InChIKey is NTQMMIVAPRKAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5S/c1-6-30-11-12-31-22-15-17(14-20-23(22)26(4,5)10-9-25(20,2)3)21(27)8-7-19-13-18(16-32-19)24(28)29/h13-16,21,27H,6,9-12H2,1-5H3,(H,28,29).

What are the key properties of 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid?

5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid has a molecular weight of 456.60 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 11305625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).