pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate

C205H285F15O20 — CID 158676392

IUPACpentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate
SMILESC=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC1(c2ccc(C(C)(C)C)cc2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccc(C)cc2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccc3ccccc3c2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C21H26O2.C21H32O2.C18H26O2.C17H24O2.5C13H17F3O.C13H22O2.5C10H14O/c1-4-20(2,3)19(22)23-21(13-7-8-14-21)18-12-11-16-9-5-6-10-17(16)15-18;1-7-20(5,6)18(22)23-21(14-8-9-15-21)17-12-10-16(11-13-17)19(2,3)4;1-5-17(3,4)16(19)20-18(12-6-7-13-18)15-10-8-14(2)9-11-15;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;5*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;5*1-3-8(2)9-4-6-10(11)7-5-9/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3;10-13H,7-9,14-15H2,1-6H3;8-11H,5-7,12-13H2,1-4H3;5-7,10-11H,4,8-9,12-13H2,1-3H3;5*5-9,17H,4H2,1-3H3;6H,2,5,7-10H2,1,3-4H3;5*4-8,11H,3H2,1-2H3
InChIKeyIEONIWPWPMCIPG-UHFFFAOYSA-N
MW3354.48 g/mol
LogP58.34
Rot. Bonds45

About pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate

pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 158676392) has the molecular formula C205H285F15O20 and a molecular weight of 3354.48 g/mol. Its IUPAC name is pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namepentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID158676392
Molecular FormulaC205H285F15O20
Molecular Weight3354.48 g/mol
Exact Mass3352.10
IUPAC Namepentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate
SMILESC=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC1(c2ccc(C(C)(C)C)cc2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccc(C)cc2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccc3ccccc3c2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C21H26O2.C21H32O2.C18H26O2.C17H24O2.5C13H17F3O.C13H22O2.5C10H14O/c1-4-20(2,3)19(22)23-21(13-7-8-14-21)18-12-11-16-9-5-6-10-17(16)15-18;1-7-20(5,6)18(22)23-21(14-8-9-15-21)17-12-10-16(11-13-17)19(2,3)4;1-5-17(3,4)16(19)20-18(12-6-7-13-18)15-10-8-14(2)9-11-15;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;5*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;5*1-3-8(2)9-4-6-10(11)7-5-9/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3;10-13H,7-9,14-15H2,1-6H3;8-11H,5-7,12-13H2,1-4H3;5-7,10-11H,4,8-9,12-13H2,1-3H3;5*5-9,17H,4H2,1-3H3;6H,2,5,7-10H2,1,3-4H3;5*4-8,11H,3H2,1-2H3
InChIKeyIEONIWPWPMCIPG-UHFFFAOYSA-N
XLogP58.34
TPSA333.80 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds45
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003354.48
LogP ≤ 558.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate (CID 158676392) is pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate is C=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC1(c2ccc(C(C)(C)C)cc2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccc(C)cc2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccc3ccccc3c2)CCCC1.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is IEONIWPWPMCIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2.C21H32O2.C18H26O2.C17H24O2.5C13H17F3O.C13H22O2.5C10H14O/c1-4-20(2,3)19(22)23-21(13-7-8-14-21)18-12-11-16-9-5-6-10-17(16)15-18;1-7-20(5,6)18(22)23-21(14-8-9-15-21)17-12-10-16(11-13-17)19(2,3)4;1-5-17(3,4)16(19)20-18(12-6-7-13-18)15-10-8-14(2)9-11-15;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;5*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;5*1-3-8(2)9-4-6-10(11)7-5-9/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3;10-13H,7-9,14-15H2,1-6H3;8-11H,5-7,12-13H2,1-4H3;5-7,10-11H,4,8-9,12-13H2,1-3H3;5*5-9,17H,4H2,1-3H3;6H,2,5,7-10H2,1,3-4H3;5*4-8,11H,3H2,1-2H3.
What are the key properties of pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 3354.48 g/mol, XLogP of 58.34, 45 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-butan-2-ylphenol);pentakis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[1-(4-tert-butylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[1-(4-methylphenyl)cyclopentyl] 2,2-dimethylbutanoate;(1-naphthalen-2-ylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158676392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).