1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

C77H108F9O14S2- — CID 123430150

IUPAC1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c2ccccc12.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C21H20F6O8S2.C17H28O2.C14H22O.C13H17F3O.C12H22O2/c1-4-18(2,3)17(29)11-15(28)13-9-10-16(14-8-6-5-7-12(13)14)35-37(33,34)21(26,27)19(22,23)20(24,25)36(30,31)32;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h5-10H,4,11H2,1-3H3,(H,30,31,32);11-14H,5-10H2,1-4H3;7-11H,6H2,1-5H3;5-9,17H,4H2,1-3H3;10H,4-9H2,1-3H3/p-1
InChIKeyZIQHKEXGSRGIKP-UHFFFAOYSA-M
MW1492.81 g/mol
LogP20.32
Rot. Bonds23

About 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 123430150) has the molecular formula C77H108F9O14S2- and a molecular weight of 1492.81 g/mol. Its IUPAC name is 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID123430150
Molecular FormulaC77H108F9O14S2-
Molecular Weight1492.81 g/mol
Exact Mass1491.70
IUPAC Name1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c2ccccc12.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C21H20F6O8S2.C17H28O2.C14H22O.C13H17F3O.C12H22O2/c1-4-18(2,3)17(29)11-15(28)13-9-10-16(14-8-6-5-7-12(13)14)35-37(33,34)21(26,27)19(22,23)20(24,25)36(30,31)32;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h5-10H,4,11H2,1-3H3,(H,30,31,32);11-14H,5-10H2,1-4H3;7-11H,6H2,1-5H3;5-9,17H,4H2,1-3H3;10H,4-9H2,1-3H3/p-1
InChIKeyZIQHKEXGSRGIKP-UHFFFAOYSA-M
XLogP20.32
TPSA216.77 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.81
LogP ≤ 520.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

6-(3-Adamantan-1-yl-4-hexyloxy-phenyl)-naphthalene-2-carboxylic acid
CID 11799011
4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]chromen-7-yl]benzoic acid;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 44377455
5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
3-[(1Z,3E)-1-[7-(1-adamantyl)-6-methoxynaphthalen-2-yl]-4-carboxy-3-methylbuta-1,3-dien-2-yl]benzoic acid
CID 44378910
6-(1-[4-(4-fluorobenzyloxy)-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthyl]methanoyl)-2-naphthalenecarboxylic Acid
CID 10346250
6-{1-[4-(4-fluorobenzyloxy)-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthyl]-1-hydroxymethyl}-2-naphthalenecarboxylic Acid
CID 10391694
Benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
CID 10508118
2-Benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid
CID 18177872
2-Decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 19025179
Methyl 4-[7-(1-adamantyl)-6-trifluoromethylsulfonyloxy-2-naphthyl]benzoate
CID 22000316
Methyl 2-hydroxy-4-[7-(1-adamantyl)-6-(4-fluorobenzyl)oxy-2-naphthyl]benzoate
CID 22000377
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]propane-1-sulfonic acid
CID 58693252

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (CID 123430150) is 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c2ccccc12.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is ZIQHKEXGSRGIKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20F6O8S2.C17H28O2.C14H22O.C13H17F3O.C12H22O2/c1-4-18(2,3)17(29)11-15(28)13-9-10-16(14-8-6-5-7-12(13)14)35-37(33,34)21(26,27)19(22,23)20(24,25)36(30,31)32;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h5-10H,4,11H2,1-3H3,(H,30,31,32);11-14H,5-10H2,1-4H3;7-11H,6H2,1-5H3;5-9,17H,4H2,1-3H3;10H,4-9H2,1-3H3/p-1.
What are the key properties of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 1492.81 g/mol, XLogP of 20.32, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 123430150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).