4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid

C28H34O3 — CID 54237916

About 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid

4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid (PubChem CID 54237916) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid
• PubChem CID: 54237916
• Molecular Formula: C28H34O3
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.25
• IUPAC Name: 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid
• SMILES: COC1(c2ccc(C(=O)O)cc2)CCC2CC21c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H34O3/c1-25(2)14-15-26(3,4)23-16-20(10-11-22(23)25)27-17-21(27)12-13-28(27,31-5)19-8-6-18(7-9-19)24(29)30/h6-11,16,21H,12-15,17H2,1-5H3,(H,29,30)
• InChIKey: QNWYGQAOBJNTGY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?

The IUPAC name of 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid (CID 54237916) is 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid.

What is the SMILES notation for 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?

The canonical SMILES for 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid is COC1(c2ccc(C(=O)O)cc2)CCC2CC21c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?

The InChIKey is QNWYGQAOBJNTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O3/c1-25(2)14-15-26(3,4)23-16-20(10-11-22(23)25)27-17-21(27)12-13-28(27,31-5)19-8-6-18(7-9-19)24(29)30/h6-11,16,21H,12-15,17H2,1-5H3,(H,29,30).

What are the key properties of 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid?

4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid has a molecular weight of 418.58 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid is sourced from PubChem (CID 54237916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).