tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate

C29H36O4 — CID 70214605

About tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate

tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate (PubChem CID 70214605) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate
• PubChem CID: 70214605
• Molecular Formula: C29H36O4
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.26
• IUPAC Name: tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate
• SMILES: CC(=CC(=O)Oc1ccc(C(=O)OC(C)(C)C)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C29H36O4/c1-19(21-11-14-23-24(18-21)29(7,8)16-15-28(23,5)6)17-25(30)32-22-12-9-20(10-13-22)26(31)33-27(2,3)4/h9-14,17-18H,15-16H2,1-8H3
• InChIKey: GPSUTEXKIGVUPX-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate?

The IUPAC name of tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate (CID 70214605) is tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate.

What is the SMILES notation for tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate?

The canonical SMILES for tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate is CC(=CC(=O)Oc1ccc(C(=O)OC(C)(C)C)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate?

The InChIKey is GPSUTEXKIGVUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-19(21-11-14-23-24(18-21)29(7,8)16-15-28(23,5)6)17-25(30)32-22-12-9-20(10-13-22)26(31)33-27(2,3)4/h9-14,17-18H,15-16H2,1-8H3.

What are the key properties of tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate?

tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate has a molecular weight of 448.60 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate is sourced from PubChem (CID 70214605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).