2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid

C28H32O4 — CID 139804116

About 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid

2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid (PubChem CID 139804116) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid
• PubChem CID: 139804116
• Molecular Formula: C28H32O4
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.23
• IUPAC Name: 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid
• SMILES: CC(C)(C)c1cc(OC(=O)C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1C(=O)O
• InChI: InChI=1S/C28H32O4/c1-26(2,3)22-17-19(10-11-20(22)25(30)31)32-24(29)13-9-18-8-12-21-23(16-18)28(6,7)15-14-27(21,4)5/h8,10-12,16-17H,14-15H2,1-7H3,(H,30,31)
• InChIKey: QXPXJEHYGPVFKV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid?

The IUPAC name of 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid (CID 139804116) is 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid.

What is the SMILES notation for 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid?

The canonical SMILES for 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid is CC(C)(C)c1cc(OC(=O)C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1C(=O)O.

What is the InChIKey of 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid?

The InChIKey is QXPXJEHYGPVFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c1-26(2,3)22-17-19(10-11-20(22)25(30)31)32-24(29)13-9-18-8-12-21-23(16-18)28(6,7)15-14-27(21,4)5/h8,10-12,16-17H,14-15H2,1-7H3,(H,30,31).

What are the key properties of 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid?

2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid has a molecular weight of 432.56 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid is sourced from PubChem (CID 139804116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).