tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol

C83H134N6O12 — CID 159547393

IUPACtert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol
SMILESCC(C)CC(=O)O.CC(C)CC(=O)OC(C)(C)C.CC(C)CCO.CC(C)Cc1cccc(C(=O)O)n1.CC(C)Cc1cccc(CO)n1.CC(C)Cc1ccccn1.CC(C)Cc1ccccn1.CC(C)Cc1ccccn1.COC(=O)CC(C)C.COC(=O)c1cccc(CC(C)C)n1
InChIInChI=1S/C11H15NO2.C10H13NO2.C10H15NO.3C9H13N.C9H18O2.C6H12O2.C5H10O2.C5H12O/c1-8(2)7-9-5-4-6-10(12-9)11(13)14-3;1-7(2)6-8-4-3-5-9(11-8)10(12)13;1-8(2)6-9-4-3-5-10(7-12)11-9;3*1-8(2)7-9-5-3-4-6-10-9;1-7(2)6-8(10)11-9(3,4)5;1-5(2)4-6(7)8-3;1-4(2)3-5(6)7;1-5(2)3-4-6/h4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,8,12H,6-7H2,1-2H3;3*3-6,8H,7H2,1-2H3;7H,6H2,1-5H3;5H,4H2,1-3H3;4H,3H2,1-2H3,(H,6,7);5-6H,3-4H2,1-2H3
InChIKeyMEYUJLZETLSJJM-UHFFFAOYSA-N
MW1408.01 g/mol
LogP18.38
Rot. Bonds23

About tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol

tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol (PubChem CID 159547393) has the molecular formula C83H134N6O12 and a molecular weight of 1408.01 g/mol. Its IUPAC name is tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol.

Molecular Properties

Compound Nametert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol
PubChem CID159547393
Molecular FormulaC83H134N6O12
Molecular Weight1408.01 g/mol
Exact Mass1407.01
IUPAC Nametert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol
SMILESCC(C)CC(=O)O.CC(C)CC(=O)OC(C)(C)C.CC(C)CCO.CC(C)Cc1cccc(C(=O)O)n1.CC(C)Cc1cccc(CO)n1.CC(C)Cc1ccccn1.CC(C)Cc1ccccn1.CC(C)Cc1ccccn1.COC(=O)CC(C)C.COC(=O)c1cccc(CC(C)C)n1
InChIInChI=1S/C11H15NO2.C10H13NO2.C10H15NO.3C9H13N.C9H18O2.C6H12O2.C5H10O2.C5H12O/c1-8(2)7-9-5-4-6-10(12-9)11(13)14-3;1-7(2)6-8-4-3-5-9(11-8)10(12)13;1-8(2)6-9-4-3-5-10(7-12)11-9;3*1-8(2)7-9-5-3-4-6-10-9;1-7(2)6-8(10)11-9(3,4)5;1-5(2)4-6(7)8-3;1-4(2)3-5(6)7;1-5(2)3-4-6/h4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,8,12H,6-7H2,1-2H3;3*3-6,8H,7H2,1-2H3;7H,6H2,1-5H3;5H,4H2,1-3H3;4H,3H2,1-2H3,(H,6,7);5-6H,3-4H2,1-2H3
InChIKeyMEYUJLZETLSJJM-UHFFFAOYSA-N
XLogP18.38
TPSA271.30 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.01
LogP ≤ 518.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol with MolForge

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Related Compounds

Penicolinate B
CID 71521892
Vanadium picolinate
CID 129717522
Tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid
CID 159230774
Tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 161987841
1-(6-Chloro-5-propan-2-yl-2-pyridinyl)propan-1-one;1-[6-(difluoromethyl)-5-propan-2-yl-2-pyridinyl]propan-1-one;1-(6-ethyl-5-propan-2-yl-2-pyridinyl)propan-1-one;1-(6-fluoro-5-propan-2-yl-2-pyridinyl)propan-1-one;methyl 5-propan-2-ylpyridine-2-carboxylate;1-(6-methyl-5-propan-2-yl-2-pyridinyl)propan-1-one;1-(5-propan-2-yl-2-pyridinyl)butan-1-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;1-(5-propan-2-yl-2-pyridinyl)propan-1-one;1-[5-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 168420266
Chromium chromium picolinate
CID 129712025
Chromium picolinate chromium (IV)
CID 129712041
Calcium chromium picolinate iron
CID 129734825
Copper tetrapyridinate
CID 129759812
Molybdenum;tetrakis(pyridine-2-carboxylic acid)
CID 129777856
Chromium picolinate lead
CID 129858701
Uranium picolinate
CID 134822610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol?
The IUPAC name of tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol (CID 159547393) is tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol.
What is the SMILES notation for tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol?
The canonical SMILES for tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol is CC(C)CC(=O)O.CC(C)CC(=O)OC(C)(C)C.CC(C)CCO.CC(C)Cc1cccc(C(=O)O)n1.CC(C)Cc1cccc(CO)n1.CC(C)Cc1ccccn1.CC(C)Cc1ccccn1.CC(C)Cc1ccccn1.COC(=O)CC(C)C.COC(=O)c1cccc(CC(C)C)n1.
What is the InChIKey of tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol?
The InChIKey is MEYUJLZETLSJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C10H13NO2.C10H15NO.3C9H13N.C9H18O2.C6H12O2.C5H10O2.C5H12O/c1-8(2)7-9-5-4-6-10(12-9)11(13)14-3;1-7(2)6-8-4-3-5-9(11-8)10(12)13;1-8(2)6-9-4-3-5-10(7-12)11-9;3*1-8(2)7-9-5-3-4-6-10-9;1-7(2)6-8(10)11-9(3,4)5;1-5(2)4-6(7)8-3;1-4(2)3-5(6)7;1-5(2)3-4-6/h4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,8,12H,6-7H2,1-2H3;3*3-6,8H,7H2,1-2H3;7H,6H2,1-5H3;5H,4H2,1-3H3;4H,3H2,1-2H3,(H,6,7);5-6H,3-4H2,1-2H3.
What are the key properties of tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol?
tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol has a molecular weight of 1408.01 g/mol, XLogP of 18.38, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol is sourced from PubChem (CID 159547393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).