tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)

C164H240F24O24 — CID 165034894

IUPACtetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)
SMILESCC#CC(C)(C)OC(=O)C(C)(C)CC.CC#CC(C)(CC)OC(=O)C(C)(C)CC.CC#CC(C)(OC(=O)C(C)(C)CC)c1ccccc1.CCC(C)(C)C(=O)OC(C)(C)C#CC(C)C.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/4C17H24F6O3.C17H22O2.C14H24O2.C13H22O2.C12H20O2.4C10H14O/c4*1-4-14(2,3)13(24)26-12-7-9-5-10(12)6-11(9)8-15(25,16(18,19)20)17(21,22)23;1-6-13-17(5,14-11-9-8-10-12-14)19-15(18)16(3,4)7-2;1-8-13(4,5)12(15)16-14(6,7)10-9-11(2)3;1-7-10-13(6,9-3)15-11(14)12(4,5)8-2;1-7-9-12(5,6)14-10(13)11(3,4)8-2;4*1-3-8(2)9-4-6-10(11)7-5-9/h4*9-12,25H,4-8H2,1-3H3;8-12H,7H2,1-5H3;11H,8H2,1-7H3;8-9H2,1-6H3;8H2,1-6H3;4*4-8,11H,3H2,1-2H3
InChIKeyNFPNFGIVJBWGIP-UHFFFAOYSA-N
MW3051.65 g/mol
LogP43.36
Rot. Bonds42

About tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)

tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate) (PubChem CID 165034894) has the molecular formula C164H240F24O24 and a molecular weight of 3051.65 g/mol. Its IUPAC name is tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate).

Molecular Properties

Compound Nametetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)
PubChem CID165034894
Molecular FormulaC164H240F24O24
Molecular Weight3051.65 g/mol
Exact Mass3049.72
IUPAC Nametetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)
SMILESCC#CC(C)(C)OC(=O)C(C)(C)CC.CC#CC(C)(CC)OC(=O)C(C)(C)CC.CC#CC(C)(OC(=O)C(C)(C)CC)c1ccccc1.CCC(C)(C)C(=O)OC(C)(C)C#CC(C)C.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/4C17H24F6O3.C17H22O2.C14H24O2.C13H22O2.C12H20O2.4C10H14O/c4*1-4-14(2,3)13(24)26-12-7-9-5-10(12)6-11(9)8-15(25,16(18,19)20)17(21,22)23;1-6-13-17(5,14-11-9-8-10-12-14)19-15(18)16(3,4)7-2;1-8-13(4,5)12(15)16-14(6,7)10-9-11(2)3;1-7-10-13(6,9-3)15-11(14)12(4,5)8-2;1-7-9-12(5,6)14-10(13)11(3,4)8-2;4*1-3-8(2)9-4-6-10(11)7-5-9/h4*9-12,25H,4-8H2,1-3H3;8-12H,7H2,1-5H3;11H,8H2,1-7H3;8-9H2,1-6H3;8H2,1-6H3;4*4-8,11H,3H2,1-2H3
InChIKeyNFPNFGIVJBWGIP-UHFFFAOYSA-N
XLogP43.36
TPSA372.24 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003051.65
LogP ≤ 543.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)?
The IUPAC name of tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate) (CID 165034894) is tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate).
What is the SMILES notation for tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)?
The canonical SMILES for tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate) is CC#CC(C)(C)OC(=O)C(C)(C)CC.CC#CC(C)(CC)OC(=O)C(C)(C)CC.CC#CC(C)(OC(=O)C(C)(C)CC)c1ccccc1.CCC(C)(C)C(=O)OC(C)(C)C#CC(C)C.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.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 tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)?
The InChIKey is NFPNFGIVJBWGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H24F6O3.C17H22O2.C14H24O2.C13H22O2.C12H20O2.4C10H14O/c4*1-4-14(2,3)13(24)26-12-7-9-5-10(12)6-11(9)8-15(25,16(18,19)20)17(21,22)23;1-6-13-17(5,14-11-9-8-10-12-14)19-15(18)16(3,4)7-2;1-8-13(4,5)12(15)16-14(6,7)10-9-11(2)3;1-7-10-13(6,9-3)15-11(14)12(4,5)8-2;1-7-9-12(5,6)14-10(13)11(3,4)8-2;4*1-3-8(2)9-4-6-10(11)7-5-9/h4*9-12,25H,4-8H2,1-3H3;8-12H,7H2,1-5H3;11H,8H2,1-7H3;8-9H2,1-6H3;8H2,1-6H3;4*4-8,11H,3H2,1-2H3.
What are the key properties of tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate)?
tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate) has a molecular weight of 3051.65 g/mol, XLogP of 43.36, 42 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-butan-2-ylphenol);2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2-phenylpent-3-yn-2-yl 2,2-dimethylbutanoate;tetrakis([5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate) is sourced from PubChem (CID 165034894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).