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

C28H34O5 — CID 11751309

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

4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 11751309) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
• PubChem CID: 11751309
• Molecular Formula: C28H34O5
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.24
• IUPAC Name: 4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
• SMILES: CCOCCOc1cc([C@@H](O)C#Cc2ccc(C(=O)O)cc2)cc2c1C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H34O5/c1-6-32-15-16-33-24-18-21(17-22-25(24)28(4,5)14-13-27(22,2)3)23(29)12-9-19-7-10-20(11-8-19)26(30)31/h7-8,10-11,17-18,23,29H,6,13-16H2,1-5H3,(H,30,31)/t23-/m0/s1
• InChIKey: PUTQZOMYROSUPH-QHCPKHFHSA-N
• XLogP: 5.23
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid (CID 11751309) is 4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid.

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

The canonical SMILES for 4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid is CCOCCOc1cc([C@@H](O)C#Cc2ccc(C(=O)O)cc2)cc2c1C(C)(C)CCC2(C)C.

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

The InChIKey is PUTQZOMYROSUPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34O5/c1-6-32-15-16-33-24-18-21(17-22-25(24)28(4,5)14-13-27(22,2)3)23(29)12-9-19-7-10-20(11-8-19)26(30)31/h7-8,10-11,17-18,23,29H,6,13-16H2,1-5H3,(H,30,31)/t23-/m0/s1.

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

4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 450.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 11751309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).