4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

C82H127F3O16 — CID 158613124

IUPAC4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3(O)CC1CC(O)(C2)C3.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1COCCO1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C19H32O2.C16H26O4.C14H20O4.C13H17F3O.C10H18O4.C10H14O/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-14(2,3)13(17)20-12-10-5-15(18)7-11(12)8-16(19,6-10)9-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-10(2,3)9(11)14-8-7-12-5-6-13-8;1-3-8(2)9-4-6-10(11)7-5-9/h12-16H,6-11H2,1-5H3;10-12,18-19H,4-9H2,1-3H3;7-11H,4-6H2,1-3H3;5-9,17H,4H2,1-3H3;8H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyHXBQJKZCGGLXKQ-UHFFFAOYSA-N
MW1425.90 g/mol
LogP16.97
Rot. Bonds18

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 158613124) has the molecular formula C82H127F3O16 and a molecular weight of 1425.90 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID158613124
Molecular FormulaC82H127F3O16
Molecular Weight1425.90 g/mol
Exact Mass1424.91
IUPAC Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3(O)CC1CC(O)(C2)C3.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1COCCO1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C19H32O2.C16H26O4.C14H20O4.C13H17F3O.C10H18O4.C10H14O/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-14(2,3)13(17)20-12-10-5-15(18)7-11(12)8-16(19,6-10)9-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-10(2,3)9(11)14-8-7-12-5-6-13-8;1-3-8(2)9-4-6-10(11)7-5-9/h12-16H,6-11H2,1-5H3;10-12,18-19H,4-9H2,1-3H3;7-11H,4-6H2,1-3H3;5-9,17H,4H2,1-3H3;8H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyHXBQJKZCGGLXKQ-UHFFFAOYSA-N
XLogP16.97
TPSA230.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.90
LogP ≤ 516.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (CID 158613124) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3(O)CC1CC(O)(C2)C3.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1COCCO1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is HXBQJKZCGGLXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C16H26O4.C14H20O4.C13H17F3O.C10H18O4.C10H14O/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-14(2,3)13(17)20-12-10-5-15(18)7-11(12)8-16(19,6-10)9-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-10(2,3)9(11)14-8-7-12-5-6-13-8;1-3-8(2)9-4-6-10(11)7-5-9/h12-16H,6-11H2,1-5H3;10-12,18-19H,4-9H2,1-3H3;7-11H,4-6H2,1-3H3;5-9,17H,4H2,1-3H3;8H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 1425.90 g/mol, XLogP of 16.97, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;1,4-dioxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158613124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).