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

C28H36O5 — CID 72548868

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

4-[(E)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 72548868) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is 4-[(E)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
• PubChem CID: 72548868
• Molecular Formula: C28H36O5
• Molecular Weight: 452.59 g/mol
• Exact Mass: 452.26
• IUPAC Name: 4-[(E)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
• SMILES: CCOCCOc1cc(C(O)/C=C/c2ccc(C(=O)O)cc2)cc2c1C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H36O5/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/h7-12,17-18,23,29H,6,13-16H2,1-5H3,(H,30,31)/b12-9+
• InChIKey: CBZIVXVEFNMJTI-FMIVXFBMSA-N
• XLogP: 5.90
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 72548868) is 4-[(E)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

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

The canonical SMILES for 4-[(E)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is CCOCCOc1cc(C(O)/C=C/c2ccc(C(=O)O)cc2)cc2c1C(C)(C)CCC2(C)C.

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

The InChIKey is CBZIVXVEFNMJTI-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H36O5/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/h7-12,17-18,23,29H,6,13-16H2,1-5H3,(H,30,31)/b12-9+.

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

4-[(E)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 452.59 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 72548868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).