5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C38H46O5 — CID 138658630

About 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 138658630) has the molecular formula C38H46O5 and a molecular weight of 582.78 g/mol. Its IUPAC name is 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• PubChem CID: 138658630
• Molecular Formula: C38H46O5
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.33
• IUPAC Name: 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• SMILES: Cc1cc(C(=O)O)cc2c1C(C(CCCCC(=O)O)CCc1ccccc1OCCc1ccc3c(c1)CCCC3)CCC2
• InChI: InChI=1S/C38H46O5/c1-26-23-33(38(41)42)25-32-13-8-14-34(37(26)32)29(10-5-7-16-36(39)40)19-20-30-11-4-6-15-35(30)43-22-21-27-17-18-28-9-2-3-12-31(28)24-27/h4,6,11,15,17-18,23-25,29,34H,2-3,5,7-10,12-14,16,19-22H2,1H3,(H,39,40)(H,41,42)
• InChIKey: OYGFOTQDZMVASC-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The IUPAC name of 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 138658630) is 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

What is the SMILES notation for 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The canonical SMILES for 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is Cc1cc(C(=O)O)cc2c1C(C(CCCCC(=O)O)CCc1ccccc1OCCc1ccc3c(c1)CCCC3)CCC2.

What is the InChIKey of 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The InChIKey is OYGFOTQDZMVASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O5/c1-26-23-33(38(41)42)25-32-13-8-14-34(37(26)32)29(10-5-7-16-36(39)40)19-20-30-11-4-6-15-35(30)43-22-21-27-17-18-28-9-2-3-12-31(28)24-27/h4,6,11,15,17-18,23-25,29,34H,2-3,5,7-10,12-14,16,19-22H2,1H3,(H,39,40)(H,41,42).

What are the key properties of 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 582.78 g/mol, XLogP of 8.51, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-carboxy-1-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]heptan-3-yl]-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 138658630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).