1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol

C144H197F3O2 — CID 161357626

About 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol

1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol (PubChem CID 161357626) has the molecular formula C144H197F3O2 and a molecular weight of 2017.15 g/mol. Its IUPAC name is 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol.

Molecular Properties

• Compound Name: 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol
• PubChem CID: 161357626
• Molecular Formula: C144H197F3O2
• Molecular Weight: 2017.15 g/mol
• Exact Mass: 2015.53
• IUPAC Name: 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol
• SMILES: C#Cc1cccc(C(C)(C)C)c1.CC(C)c1ccc(O)cc1.CCc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
• InChI: InChI=1S/C12H14.C11H13F3.2C11H16.C10H14O.8C10H14.C9H12O/c1-5-10-7-6-8-11(9-10)12(2,3)4;1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)11-6-5-9(3)7-10(11)4;1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)9-5-4-6-10(7-9)11-3;6*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8/h1,6-9H,2-4H3;4-7H,1-3H3;5-8H,1-4H3;5-9H,4H2,1-3H3;4-8H,1-3H3;8*4-8H,1-3H3;3-7,10H,1-2H3
• InChIKey: VOTFBDFOBDFIED-UHFFFAOYSA-N
• XLogP: 44.18
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2017.15
LogP ≤ 5	44.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol?

The IUPAC name of 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol (CID 161357626) is 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol.

What is the SMILES notation for 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol?

The canonical SMILES for 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol is C#Cc1cccc(C(C)(C)C)c1.CC(C)c1ccc(O)cc1.CCc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.

What is the InChIKey of 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol?

The InChIKey is VOTFBDFOBDFIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.C11H13F3.2C11H16.C10H14O.8C10H14.C9H12O/c1-5-10-7-6-8-11(9-10)12(2,3)4;1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)11-6-5-9(3)7-10(11)4;1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)9-5-4-6-10(7-9)11-3;6*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8/h1,6-9H,2-4H3;4-7H,1-3H3;5-8H,1-4H3;5-9H,4H2,1-3H3;4-8H,1-3H3;8*4-8H,1-3H3;3-7,10H,1-2H3.

What are the key properties of 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol?

1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol has a molecular weight of 2017.15 g/mol, XLogP of 44.18, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol is sourced from PubChem (CID 161357626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).