tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol

C109H168O18 — CID 161090533

IUPACtris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol
SMILESCCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)c(OC(C)(C)C)c1.CCC(C)c1ccc(OC(OC)C(C)(C)C)c(O)c1.CCC(C)c1ccc(OC(OC)C(C)(C)C)c(OC(OC)C(C)(C)C)c1.CCC(C)c1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C22H38O4.C18H30O2.C16H26O3.C13H18O2.3C10H14O2.C10H14O/c1-11-15(2)16-12-13-17(25-19(23-9)21(3,4)5)18(14-16)26-20(24-10)22(6,7)8;1-9-13(2)14-10-11-15(19-17(3,4)5)16(12-14)20-18(6,7)8;1-7-11(2)12-8-9-14(13(17)10-12)19-15(18-6)16(3,4)5;1-5-9(2)10-6-7-11-12(8-10)15-13(3,4)14-11;3*1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9/h12-15,19-20H,11H2,1-10H3;10-13H,9H2,1-8H3;8-11,15,17H,7H2,1-6H3;6-9H,5H2,1-4H3;3*4-7,11-12H,3H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyUHCMDIJUAGXUJL-UHFFFAOYSA-N
MW1766.52 g/mol
LogP30.30
Rot. Bonds27

About tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol

tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol (PubChem CID 161090533) has the molecular formula C109H168O18 and a molecular weight of 1766.52 g/mol. Its IUPAC name is tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol.

Molecular Properties

Compound Nametris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol
PubChem CID161090533
Molecular FormulaC109H168O18
Molecular Weight1766.52 g/mol
Exact Mass1765.22
IUPAC Nametris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol
SMILESCCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)c(OC(C)(C)C)c1.CCC(C)c1ccc(OC(OC)C(C)(C)C)c(O)c1.CCC(C)c1ccc(OC(OC)C(C)(C)C)c(OC(OC)C(C)(C)C)c1.CCC(C)c1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C22H38O4.C18H30O2.C16H26O3.C13H18O2.3C10H14O2.C10H14O/c1-11-15(2)16-12-13-17(25-19(23-9)21(3,4)5)18(14-16)26-20(24-10)22(6,7)8;1-9-13(2)14-10-11-15(19-17(3,4)5)16(12-14)20-18(6,7)8;1-7-11(2)12-8-9-14(13(17)10-12)19-15(18-6)16(3,4)5;1-5-9(2)10-6-7-11-12(8-10)15-13(3,4)14-11;3*1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9/h12-15,19-20H,11H2,1-10H3;10-13H,9H2,1-8H3;8-11,15,17H,7H2,1-6H3;6-9H,5H2,1-4H3;3*4-7,11-12H,3H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyUHCMDIJUAGXUJL-UHFFFAOYSA-N
XLogP30.30
TPSA254.14 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001766.52
LogP ≤ 530.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol with MolForge

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Related Compounds

2-(1-methoxy-2,2-dimethylpropoxy)-5-(1-phosphanylpropyl)phenol
CID 142309896
4-butan-2-yl-2-(methoxymethyl)phenol;ethane
CID 145144521
5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol
CID 118446404
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 158404043
5-butan-2-yl-2-(4-butan-2-yl-2-hydroxyphenyl)phenol
CID 66659271
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
5-butan-2-yl-2-(4-butan-2-ylphenyl)phenol
CID 141260416
5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 6439876
4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
CID 157240387
4-[(4-butan-2-ylphenyl)methyl]phenol
CID 170030483

Frequently Asked Questions

What is the IUPAC name of tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol?
The IUPAC name of tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol (CID 161090533) is tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol.
What is the SMILES notation for tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol?
The canonical SMILES for tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol is CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)c(OC(C)(C)C)c1.CCC(C)c1ccc(OC(OC)C(C)(C)C)c(O)c1.CCC(C)c1ccc(OC(OC)C(C)(C)C)c(OC(OC)C(C)(C)C)c1.CCC(C)c1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol?
The InChIKey is UHCMDIJUAGXUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4.C18H30O2.C16H26O3.C13H18O2.3C10H14O2.C10H14O/c1-11-15(2)16-12-13-17(25-19(23-9)21(3,4)5)18(14-16)26-20(24-10)22(6,7)8;1-9-13(2)14-10-11-15(19-17(3,4)5)16(12-14)20-18(6,7)8;1-7-11(2)12-8-9-14(13(17)10-12)19-15(18-6)16(3,4)5;1-5-9(2)10-6-7-11-12(8-10)15-13(3,4)14-11;3*1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9/h12-15,19-20H,11H2,1-10H3;10-13H,9H2,1-8H3;8-11,15,17H,7H2,1-6H3;6-9H,5H2,1-4H3;3*4-7,11-12H,3H2,1-2H3;4-8,11H,3H2,1-2H3.
What are the key properties of tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol?
tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol has a molecular weight of 1766.52 g/mol, XLogP of 30.30, 27 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-butan-2-ylbenzene-1,2-diol);4-butan-2-yl-1,2-bis(1-methoxy-2,2-dimethylpropoxy)benzene;4-butan-2-yl-1,2-bis[(2-methylpropan-2-yl)oxy]benzene;5-butan-2-yl-2,2-dimethyl-1,3-benzodioxole;5-butan-2-yl-2-(1-methoxy-2,2-dimethylpropoxy)phenol;4-butan-2-ylphenol is sourced from PubChem (CID 161090533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).