1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C44H79F3O6 — CID 158125303

IUPAC1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC
InChIInChI=1S/C15H24.C14H28O2.C9H15F3O2.C6H12O2/c1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h8-11H,7H2,1-6H3;12H,6-11H2,1-5H3;6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyFSCBEIBWJRKQLB-UHFFFAOYSA-N
MW761.10 g/mol
LogP13.28
Rot. Bonds15

About 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 158125303) has the molecular formula C44H79F3O6 and a molecular weight of 761.10 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID158125303
Molecular FormulaC44H79F3O6
Molecular Weight761.10 g/mol
Exact Mass760.58
IUPAC Name1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC
InChIInChI=1S/C15H24.C14H28O2.C9H15F3O2.C6H12O2/c1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h8-11H,7H2,1-6H3;12H,6-11H2,1-5H3;6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyFSCBEIBWJRKQLB-UHFFFAOYSA-N
XLogP13.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.10
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 158125303) is 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.
What is the InChIKey of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is FSCBEIBWJRKQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C14H28O2.C9H15F3O2.C6H12O2/c1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h8-11H,7H2,1-6H3;12H,6-11H2,1-5H3;6H,5H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 761.10 g/mol, XLogP of 13.28, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158125303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).