2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C31H34O4 — CID 57306674

About 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 57306674) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 57306674
• Molecular Formula: C31H34O4
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.25
• IUPAC Name: 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: CCC(CC=CC1CCc2c(cccc2OCC(=O)O)C1)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H34O4/c1-2-27(35-31(24-12-5-3-6-13-24)25-14-7-4-8-15-25)17-9-11-23-19-20-28-26(21-23)16-10-18-29(28)34-22-30(32)33/h3-16,18,23,27,31H,2,17,19-22H2,1H3,(H,32,33)
• InChIKey: PBYLDGCNEBBERC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 57306674) is 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CCC(CC=CC1CCc2c(cccc2OCC(=O)O)C1)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is PBYLDGCNEBBERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4/c1-2-27(35-31(24-12-5-3-6-13-24)25-14-7-4-8-15-25)17-9-11-23-19-20-28-26(21-23)16-10-18-29(28)34-22-30(32)33/h3-16,18,23,27,31H,2,17,19-22H2,1H3,(H,32,33).

What are the key properties of 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 470.61 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 57306674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).