4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid

C27H28O4 — CID 19837482

About 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid

4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid (PubChem CID 19837482) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid
• PubChem CID: 19837482
• Molecular Formula: C27H28O4
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.20
• IUPAC Name: 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid
• SMILES: CC(=O)Oc1cc(C(=O)O)cc2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc12
• InChI: InChI=1S/C27H28O4/c1-16(28)31-24-15-20(25(29)30)12-19-7-6-17(13-21(19)24)18-8-9-22-23(14-18)27(4,5)11-10-26(22,2)3/h6-9,12-15H,10-11H2,1-5H3,(H,29,30)
• InChIKey: LKTGRKUVYWMBRC-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid?

The IUPAC name of 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid (CID 19837482) is 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid.

What is the SMILES notation for 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid?

The canonical SMILES for 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid is CC(=O)Oc1cc(C(=O)O)cc2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc12.

What is the InChIKey of 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid?

The InChIKey is LKTGRKUVYWMBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-16(28)31-24-15-20(25(29)30)12-19-7-6-17(13-21(19)24)18-8-9-22-23(14-18)27(4,5)11-10-26(22,2)3/h6-9,12-15H,10-11H2,1-5H3,(H,29,30).

What are the key properties of 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid?

4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 19837482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).