2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide

C35H72N2O2 — CID 143661220

IUPAC2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide
SMILESCCCCCCNC(=O)C(C)(CC(C)(C)C)C(C)(C)C.CCCCCNC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H37NO.C17H35NO/c1-9-10-11-12-13-19-15(20)18(8,17(5,6)7)14-16(2,3)4;1-9-10-11-12-18-14(19)17(8,16(5,6)7)13-15(2,3)4/h9-14H2,1-8H3,(H,19,20);9-13H2,1-8H3,(H,18,19)
InChIKeyQGPILNRWZYYYNE-UHFFFAOYSA-N
MW552.97 g/mol
LogP9.95
Rot. Bonds13

About 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide

2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide (PubChem CID 143661220) has the molecular formula C35H72N2O2 and a molecular weight of 552.97 g/mol. Its IUPAC name is 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide.

Molecular Properties

Compound Name2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide
PubChem CID143661220
Molecular FormulaC35H72N2O2
Molecular Weight552.97 g/mol
Exact Mass552.56
IUPAC Name2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide
SMILESCCCCCCNC(=O)C(C)(CC(C)(C)C)C(C)(C)C.CCCCCNC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H37NO.C17H35NO/c1-9-10-11-12-13-19-15(20)18(8,17(5,6)7)14-16(2,3)4;1-9-10-11-12-18-14(19)17(8,16(5,6)7)13-15(2,3)4/h9-14H2,1-8H3,(H,19,20);9-13H2,1-8H3,(H,18,19)
InChIKeyQGPILNRWZYYYNE-UHFFFAOYSA-N
XLogP9.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
2,2,4,4-tetramethyl-N-octylhexanamide
CID 178052018
2-(ethylamino)-2-methyl-N-octylpropanamide
CID 113337256
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
2,2,2-trichloro-N-dodecylacetamide
CID 4986291
2,2-dichloro-N-pentylpropanamide
CID 12827689
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
3,3-dimethyl-N-tetradecylbutanamide
CID 156529855
3-hydroxy-2,2-dimethyl-N-pentylpropanamide
CID 171795881
2-amino-2-ethyl-N-hexylbutanamide
CID 79810029
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide?
The IUPAC name of 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide (CID 143661220) is 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide.
What is the SMILES notation for 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide?
The canonical SMILES for 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide is CCCCCCNC(=O)C(C)(CC(C)(C)C)C(C)(C)C.CCCCCNC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide?
The InChIKey is QGPILNRWZYYYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO.C17H35NO/c1-9-10-11-12-13-19-15(20)18(8,17(5,6)7)14-16(2,3)4;1-9-10-11-12-18-14(19)17(8,16(5,6)7)13-15(2,3)4/h9-14H2,1-8H3,(H,19,20);9-13H2,1-8H3,(H,18,19).
What are the key properties of 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide?
2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide has a molecular weight of 552.97 g/mol, XLogP of 9.95, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide is sourced from PubChem (CID 143661220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).