butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C113H186F10O12 — CID 160550515

About butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 160550515) has the molecular formula C113H186F10O12 and a molecular weight of 1926.70 g/mol. Its IUPAC name is butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 160550515
• Molecular Formula: C113H186F10O12
• Molecular Weight: 1926.70 g/mol
• Exact Mass: 1925.38
• IUPAC Name: butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1(F)CCC(F)(F)C(F)(F)C1(F)F.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc2ccccc2c1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCC(CCCC)c1ccc(OC(=O)C(C)(C)CC)cc1
• InChI: InChI=1S/C21H34O2.C20H32O2.C14H16.C13H24O2.C12H15F7O2.C10H20O2.C10H14.C9H15F3O2.4CH4/c1-6-9-11-17(12-10-7-2)18-13-15-19(16-14-18)23-20(22)21(4,5)8-3;1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-8(2,3)7(20)21-10(15)6-5-9(13,14)11(16,17)12(10,18)19;1-7-10(5,6)8(11)12-9(2,3)4;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12;;;;/h13-17H,6-12H2,1-5H3;11-13H,10H2,1-9H3;4-11H,3H2,1-2H3;5-10H2,1-4H3;4-6H2,1-3H3;7H2,1-6H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3;4*1H4
• InChIKey: QXZRVXFVEQBZON-UHFFFAOYSA-N
• XLogP: 35.91
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.70
LogP ≤ 5	35.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 160550515) is butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1(F)CCC(F)(F)C(F)(F)C1(F)F.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc2ccccc2c1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCC(CCCC)c1ccc(OC(=O)C(C)(C)CC)cc1.

What is the InChIKey of butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The InChIKey is QXZRVXFVEQBZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2.C20H32O2.C14H16.C13H24O2.C12H15F7O2.C10H20O2.C10H14.C9H15F3O2.4CH4/c1-6-9-11-17(12-10-7-2)18-13-15-19(16-14-18)23-20(22)21(4,5)8-3;1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-8(2,3)7(20)21-10(15)6-5-9(13,14)11(16,17)12(10,18)19;1-7-10(5,6)8(11)12-9(2,3)4;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12;;;;/h13-17H,6-12H2,1-5H3;11-13H,10H2,1-9H3;4-11H,3H2,1-2H3;5-10H2,1-4H3;4-6H2,1-3H3;7H2,1-6H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3;4*1H4.

What are the key properties of butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1926.70 g/mol, XLogP of 35.91, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-ylbenzene;2-butan-2-ylnaphthalene;tert-butyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;(4-nonan-5-ylphenyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 160550515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).