(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol

C79H138FIO13 — CID 162224827

IUPAC(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccc(O)c(O)c1.CCC(C)(C)c1cc(I)c(O)c(OC)c1.CCC(C)(C)c1cc(O)c(O)c(O)c1.CCC(C)(C)c1ccc(O)c(C)c1.CCC(C)(C)c1ccc(O)c(F)c1.CCC(C)(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17IO2.C12H16O4.C12H18O.C11H15FO.C11H16O3.C11H16O2.10CH4/c1-5-12(2,3)8-6-9(13)11(14)10(7-8)15-4;1-4-12(2,3)11(15)16-8-5-6-9(13)10(14)7-8;1-5-12(3,4)10-6-7-11(13)9(2)8-10;1-4-11(2,3)8-5-6-10(13)9(12)7-8;1-4-11(2,3)7-5-8(12)10(14)9(13)6-7;1-4-11(2,3)8-5-6-9(12)10(13)7-8;;;;;;;;;;/h6-7,14H,5H2,1-4H3;5-7,13-14H,4H2,1-3H3;6-8,13H,5H2,1-4H3;5-7,13H,4H2,1-3H3;5-6,12-14H,4H2,1-3H3;5-7,12-13H,4H2,1-3H3;10*1H4
InChIKeyZUPNJVJOCBWLOS-UHFFFAOYSA-N
MW1441.86 g/mol
LogP24.38
Rot. Bonds14

About (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol

(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol (PubChem CID 162224827) has the molecular formula C79H138FIO13 and a molecular weight of 1441.86 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol
PubChem CID162224827
Molecular FormulaC79H138FIO13
Molecular Weight1441.86 g/mol
Exact Mass1440.92
IUPAC Name(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccc(O)c(O)c1.CCC(C)(C)c1cc(I)c(O)c(OC)c1.CCC(C)(C)c1cc(O)c(O)c(O)c1.CCC(C)(C)c1ccc(O)c(C)c1.CCC(C)(C)c1ccc(O)c(F)c1.CCC(C)(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17IO2.C12H16O4.C12H18O.C11H15FO.C11H16O3.C11H16O2.10CH4/c1-5-12(2,3)8-6-9(13)11(14)10(7-8)15-4;1-4-12(2,3)11(15)16-8-5-6-9(13)10(14)7-8;1-5-12(3,4)10-6-7-11(13)9(2)8-10;1-4-11(2,3)8-5-6-10(13)9(12)7-8;1-4-11(2,3)7-5-8(12)10(14)9(13)6-7;1-4-11(2,3)8-5-6-9(12)10(13)7-8;;;;;;;;;;/h6-7,14H,5H2,1-4H3;5-7,13-14H,4H2,1-3H3;6-8,13H,5H2,1-4H3;5-7,13H,4H2,1-3H3;5-6,12-14H,4H2,1-3H3;5-7,12-13H,4H2,1-3H3;10*1H4
InChIKeyZUPNJVJOCBWLOS-UHFFFAOYSA-N
XLogP24.38
TPSA237.83 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001441.86
LogP ≤ 524.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol with MolForge

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Related Compounds

2-fluoro-6-methoxy-4-(2-methylbutan-2-yl)phenol
CID 158345455
2,6-dimethyl-4-(2-methylbutan-2-yl)phenol;6-(2-methylbutan-2-yl)anthracen-2-ol;6-(2-methylbutan-2-yl)naphthalene-2,3-diol;6-(2-methylbutan-2-yl)naphthalen-2-ol;2-methyl-4-(2-methylbutan-2-yl)phenol
CID 161373034
(4,6-dihydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6,7-dihydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(3,5-dihydroxyphenyl) 2,2-dimethylbutanoate;6-(2-methylbutan-2-yl)anthracene-2,3-diol
CID 159525007
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
2,6-dimethyl-4-(2-methylbutan-2-yl)phenol;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,3-diol;4-(2-methylbutan-2-yl)naphthalene-1,7-diol;6-(2-methylbutan-2-yl)naphthalene-2,3-diol;2-methyl-4-(2-methylbutan-2-yl)phenol
CID 162178638
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
4-(2-methylbutan-2-yl)benzene-1,2-diol;2-(2-methylbutan-2-yl)benzene-1,3,5-triol
CID 161382445
4-tert-butyl-2-fluorophenol
CID 11062790
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol?
The IUPAC name of (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol (CID 162224827) is (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol.
What is the SMILES notation for (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol?
The canonical SMILES for (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccc(O)c(O)c1.CCC(C)(C)c1cc(I)c(O)c(OC)c1.CCC(C)(C)c1cc(O)c(O)c(O)c1.CCC(C)(C)c1ccc(O)c(C)c1.CCC(C)(C)c1ccc(O)c(F)c1.CCC(C)(C)c1ccc(O)c(O)c1.
What is the InChIKey of (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol?
The InChIKey is ZUPNJVJOCBWLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO2.C12H16O4.C12H18O.C11H15FO.C11H16O3.C11H16O2.10CH4/c1-5-12(2,3)8-6-9(13)11(14)10(7-8)15-4;1-4-12(2,3)11(15)16-8-5-6-9(13)10(14)7-8;1-5-12(3,4)10-6-7-11(13)9(2)8-10;1-4-11(2,3)8-5-6-10(13)9(12)7-8;1-4-11(2,3)7-5-8(12)10(14)9(13)6-7;1-4-11(2,3)8-5-6-9(12)10(13)7-8;;;;;;;;;;/h6-7,14H,5H2,1-4H3;5-7,13-14H,4H2,1-3H3;6-8,13H,5H2,1-4H3;5-7,13H,4H2,1-3H3;5-6,12-14H,4H2,1-3H3;5-7,12-13H,4H2,1-3H3;10*1H4.
What are the key properties of (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol?
(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol has a molecular weight of 1441.86 g/mol, XLogP of 24.38, 14 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;2-fluoro-4-(2-methylbutan-2-yl)phenol;2-iodo-6-methoxy-4-(2-methylbutan-2-yl)phenol;methane;4-(2-methylbutan-2-yl)benzene-1,2-diol;5-(2-methylbutan-2-yl)benzene-1,2,3-triol;2-methyl-4-(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 162224827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).