N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one

C111H107N3O6 — CID 167540844

IUPACN-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)CCC(=O)CC(C)(C)C.CC(C)(C)CNC(=O)CC(C)(C)C.CC(C)(C)CNC(=O)CCC(=O)CC(C)(C)C.CC(C)(C)CNC(=O)CCC(=O)CC(C)(C)C
InChIInChI=1S/C60H6.2C14H27NO2.C12H24O.C11H23NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-13(2,3)9-11(16)7-8-12(17)15-10-14(4,5)6;1-11(2,3)8-7-10(13)9-12(4,5)6;1-10(2,3)7-9(13)12-8-11(4,5)6/h1-2H3;2*7-10H2,1-6H3,(H,15,17);7-9H2,1-6H3;7-8H2,1-6H3,(H,12,13)
InChIKeyBEBYZQRGIUQXFG-UHFFFAOYSA-N
MW1579.09 g/mol
LogP13.40
Rot. Bonds15

About N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one

N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one (PubChem CID 167540844) has the molecular formula C111H107N3O6 and a molecular weight of 1579.09 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one
PubChem CID167540844
Molecular FormulaC111H107N3O6
Molecular Weight1579.09 g/mol
Exact Mass1577.82
IUPAC NameN-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)CCC(=O)CC(C)(C)C.CC(C)(C)CNC(=O)CC(C)(C)C.CC(C)(C)CNC(=O)CCC(=O)CC(C)(C)C.CC(C)(C)CNC(=O)CCC(=O)CC(C)(C)C
InChIInChI=1S/C60H6.2C14H27NO2.C12H24O.C11H23NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-13(2,3)9-11(16)7-8-12(17)15-10-14(4,5)6;1-11(2,3)8-7-10(13)9-12(4,5)6;1-10(2,3)7-9(13)12-8-11(4,5)6/h1-2H3;2*7-10H2,1-6H3,(H,15,17);7-9H2,1-6H3;7-8H2,1-6H3,(H,12,13)
InChIKeyBEBYZQRGIUQXFG-UHFFFAOYSA-N
XLogP13.40
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001579.09
LogP ≤ 513.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one?
The IUPAC name of N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one (CID 167540844) is N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one.
What is the SMILES notation for N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one?
The canonical SMILES for N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)CCC(=O)CC(C)(C)C.CC(C)(C)CNC(=O)CC(C)(C)C.CC(C)(C)CNC(=O)CCC(=O)CC(C)(C)C.CC(C)(C)CNC(=O)CCC(=O)CC(C)(C)C.
What is the InChIKey of N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one?
The InChIKey is BEBYZQRGIUQXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H6.2C14H27NO2.C12H24O.C11H23NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-13(2,3)9-11(16)7-8-12(17)15-10-14(4,5)6;1-11(2,3)8-7-10(13)9-12(4,5)6;1-10(2,3)7-9(13)12-8-11(4,5)6/h1-2H3;2*7-10H2,1-6H3,(H,15,17);7-9H2,1-6H3;7-8H2,1-6H3,(H,12,13).
What are the key properties of N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one?
N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one has a molecular weight of 1579.09 g/mol, XLogP of 13.40, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide;bis(N-(2,2-dimethylpropyl)-6,6-dimethyl-4-oxoheptanamide);hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;2,2,7,7-tetramethyloctan-4-one is sourced from PubChem (CID 167540844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).