4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate

C76H95F9N2O18S3 — CID 159180935

IUPAC4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate
SMILESCCC(C)(C)C(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.COc1ccc(COC(=O)c2cc[n+](OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H20NO4.C17H17F9NO8S3.C14H18O3.C14H26O2.C10H14O/c1-24-20-9-7-18(8-10-20)15-25-21(23)19-11-13-22(14-12-19)26-16-17-5-3-2-4-6-17;1-4-13(2,3)12(28)9-10-5-7-11(8-6-10)35-38(33,34)16(22,23)14(18,19)15(20,21)36(29,30)27-37(31,32)17(24,25)26;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-3-8(2)9-4-6-10(11)7-5-9/h2-14H,15-16H2,1H3;5-8H,4,9H2,1-3H3;4-7,10,13H,3,8-9H2,1-2H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3/q+1;-1;;;
InChIKeyKMWOAIPMZYJROQ-UHFFFAOYSA-N
MW1591.77 g/mol
LogP17.02
Rot. Bonds29

About 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate

4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate (PubChem CID 159180935) has the molecular formula C76H95F9N2O18S3 and a molecular weight of 1591.77 g/mol. Its IUPAC name is 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate
PubChem CID159180935
Molecular FormulaC76H95F9N2O18S3
Molecular Weight1591.77 g/mol
Exact Mass1590.56
IUPAC Name4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate
SMILESCCC(C)(C)C(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.COc1ccc(COC(=O)c2cc[n+](OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H20NO4.C17H17F9NO8S3.C14H18O3.C14H26O2.C10H14O/c1-24-20-9-7-18(8-10-20)15-25-21(23)19-11-13-22(14-12-19)26-16-17-5-3-2-4-6-17;1-4-13(2,3)12(28)9-10-5-7-11(8-6-10)35-38(33,34)16(22,23)14(18,19)15(20,21)36(29,30)27-37(31,32)17(24,25)26;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-3-8(2)9-4-6-10(11)7-5-9/h2-14H,15-16H2,1H3;5-8H,4,9H2,1-3H3;4-7,10,13H,3,8-9H2,1-2H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3/q+1;-1;;;
InChIKeyKMWOAIPMZYJROQ-UHFFFAOYSA-N
XLogP17.02
TPSA273.52 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.77
LogP ≤ 517.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate with MolForge

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Related Compounds

Bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 158372049
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate;6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-cyclohexyloxyisoquinolin-2-ium;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-phenylmethoxypyrazin-1-ium
CID 159004943

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate?
The IUPAC name of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate (CID 159180935) is 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate.
What is the SMILES notation for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate?
The canonical SMILES for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate is CCC(C)(C)C(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.COc1ccc(COC(=O)c2cc[n+](OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate?
The InChIKey is KMWOAIPMZYJROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO4.C17H17F9NO8S3.C14H18O3.C14H26O2.C10H14O/c1-24-20-9-7-18(8-10-20)15-25-21(23)19-11-13-22(14-12-19)26-16-17-5-3-2-4-6-17;1-4-13(2,3)12(28)9-10-5-7-11(8-6-10)35-38(33,34)16(22,23)14(18,19)15(20,21)36(29,30)27-37(31,32)17(24,25)26;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-3-8(2)9-4-6-10(11)7-5-9/h2-14H,15-16H2,1H3;5-8H,4,9H2,1-3H3;4-7,10,13H,3,8-9H2,1-2H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3/q+1;-1;;;.
What are the key properties of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate?
4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate has a molecular weight of 1591.77 g/mol, XLogP of 17.02, 29 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate is sourced from PubChem (CID 159180935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).