4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate

C126H191NO17 — CID 159588345

IUPAC4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)c1ccc(Cn2c3ccccc3c3ccccc32)cc1.CCC(C)c1ccc(O)c(C(=O)OC)c1.CCC(C)c1ccc(O)c(OC)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C23H23N.C12H16O3.C11H16O2.4C10H20O2.4C10H14O/c1-3-17(2)19-14-12-18(13-15-19)16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24;1-4-8(2)9-5-6-11(13)10(7-9)12(14)15-3;1-4-8(2)9-5-6-10(12)11(7-9)13-3;4*1-7-10(5,6)8(11)12-9(2,3)4;4*1-3-8(2)9-4-6-10(11)7-5-9/h4-15,17H,3,16H2,1-2H3;5-8,13H,4H2,1-3H3;5-8,12H,4H2,1-3H3;4*7H2,1-6H3;4*4-8,11H,3H2,1-2H3
InChIKeyMJXMRWZEVDOYJV-UHFFFAOYSA-N
MW1991.90 g/mol
LogP34.64
Rot. Bonds26

About 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate

4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate (PubChem CID 159588345) has the molecular formula C126H191NO17 and a molecular weight of 1991.90 g/mol. Its IUPAC name is 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate.

Molecular Properties

Compound Name4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate
PubChem CID159588345
Molecular FormulaC126H191NO17
Molecular Weight1991.90 g/mol
Exact Mass1990.41
IUPAC Name4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)c1ccc(Cn2c3ccccc3c3ccccc32)cc1.CCC(C)c1ccc(O)c(C(=O)OC)c1.CCC(C)c1ccc(O)c(OC)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C23H23N.C12H16O3.C11H16O2.4C10H20O2.4C10H14O/c1-3-17(2)19-14-12-18(13-15-19)16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24;1-4-8(2)9-5-6-11(13)10(7-9)12(14)15-3;1-4-8(2)9-5-6-10(12)11(7-9)13-3;4*1-7-10(5,6)8(11)12-9(2,3)4;4*1-3-8(2)9-4-6-10(11)7-5-9/h4-15,17H,3,16H2,1-2H3;5-8,13H,4H2,1-3H3;5-8,12H,4H2,1-3H3;4*7H2,1-6H3;4*4-8,11H,3H2,1-2H3
InChIKeyMJXMRWZEVDOYJV-UHFFFAOYSA-N
XLogP34.64
TPSA267.04 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001991.90
LogP ≤ 534.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate with MolForge

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Related Compounds

(2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)
CID 159841038
(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate
CID 90875258
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
N-[[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide
CID 17007602
4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 159520538
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
N-[[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 17006059
N-[1-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968587
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate?
The IUPAC name of 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate (CID 159588345) is 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate.
What is the SMILES notation for 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate?
The canonical SMILES for 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)c1ccc(Cn2c3ccccc3c3ccccc32)cc1.CCC(C)c1ccc(O)c(C(=O)OC)c1.CCC(C)c1ccc(O)c(OC)c1.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 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate?
The InChIKey is MJXMRWZEVDOYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N.C12H16O3.C11H16O2.4C10H20O2.4C10H14O/c1-3-17(2)19-14-12-18(13-15-19)16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24;1-4-8(2)9-5-6-11(13)10(7-9)12(14)15-3;1-4-8(2)9-5-6-10(12)11(7-9)13-3;4*1-7-10(5,6)8(11)12-9(2,3)4;4*1-3-8(2)9-4-6-10(11)7-5-9/h4-15,17H,3,16H2,1-2H3;5-8,13H,4H2,1-3H3;5-8,12H,4H2,1-3H3;4*7H2,1-6H3;4*4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate?
4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate has a molecular weight of 1991.90 g/mol, XLogP of 34.64, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);9-[(4-butan-2-ylphenyl)methyl]carbazole;tetrakis(tert-butyl 2,2-dimethylbutanoate);methyl 5-butan-2-yl-2-hydroxybenzoate is sourced from PubChem (CID 159588345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).