2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile

C30H56F3NO2 — CID 142139367

About 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile

2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile (PubChem CID 142139367) has the molecular formula C30H56F3NO2 and a molecular weight of 519.78 g/mol. Its IUPAC name is 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile.

Molecular Properties

• Compound Name: 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile
• PubChem CID: 142139367
• Molecular Formula: C30H56F3NO2
• Molecular Weight: 519.78 g/mol
• Exact Mass: 519.43
• IUPAC Name: 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile
• SMILES: CCCC(C(CC(C)(C)C)C(C)(C)C(C)(C)CC(C#N)C(C)(C)C)C(CC)(OC(C)OC)C(F)(F)F
• InChI: InChI=1S/C30H56F3NO2/c1-15-17-23(29(16-2,30(31,32)33)36-21(3)35-14)24(19-25(4,5)6)28(12,13)27(10,11)18-22(20-34)26(7,8)9/h21-24H,15-19H2,1-14H3
• InChIKey: HBTXQHWTQWJRHD-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.78
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile?

The IUPAC name of 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile (CID 142139367) is 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile.

What is the SMILES notation for 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile?

The canonical SMILES for 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile is CCCC(C(CC(C)(C)C)C(C)(C)C(C)(C)CC(C#N)C(C)(C)C)C(CC)(OC(C)OC)C(F)(F)F.

What is the InChIKey of 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile?

The InChIKey is HBTXQHWTQWJRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56F3NO2/c1-15-17-23(29(16-2,30(31,32)33)36-21(3)35-14)24(19-25(4,5)6)28(12,13)27(10,11)18-22(20-34)26(7,8)9/h21-24H,15-19H2,1-14H3.

What are the key properties of 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile?

2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile has a molecular weight of 519.78 g/mol, XLogP of 9.80, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile is sourced from PubChem (CID 142139367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).