6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one

C18H37NO3 — CID 157233613

IUPAC6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one
SMILESCC(C)(C)NCCCCOCCCCC(=O)COC(C)(C)C
InChIInChI=1S/C18H37NO3/c1-17(2,3)19-12-8-10-14-21-13-9-7-11-16(20)15-22-18(4,5)6/h19H,7-15H2,1-6H3
InChIKeyKEBAAHOBYKODEO-UHFFFAOYSA-N
MW315.50 g/mol
LogP3.73
Rot. Bonds12

About 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one

6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one (PubChem CID 157233613) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one.

Molecular Properties

Compound Name6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one
PubChem CID157233613
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Name6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one
SMILESCC(C)(C)NCCCCOCCCCC(=O)COC(C)(C)C
InChIInChI=1S/C18H37NO3/c1-17(2,3)19-12-8-10-14-21-13-9-7-11-16(20)15-22-18(4,5)6/h19H,7-15H2,1-6H3
InChIKeyKEBAAHOBYKODEO-UHFFFAOYSA-N
XLogP3.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;6-[2-(tert-butylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one;7-(tert-butylamino)-1-[(2-methylpropan-2-yl)oxy]heptan-2-one;N-[5-(tert-butylamino)pentyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;5-[3-(tert-butylamino)propoxy]-1-[(2-methylpropan-2-yl)oxy]pentan-2-one;N-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-1-amine;N-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propoxy]butan-1-amine;2-methyl-N-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethyl]propan-2-amine;bis(2-methyl-N-[3-[3-[(2-methylpropan-2-yl)oxy]propoxy]propyl]propan-2-amine)
CID 158704090
1-(tert-butylamino)-8,8-dimethylnonan-2-one;N-tert-butyl-3,3-dimethylbutan-1-amine;N-tert-butyl-6,6-dimethylheptan-1-amine;N-tert-butyl-5,5-dimethylhexan-1-amine;N-tert-butyl-8,8-dimethylnonan-1-amine;N-tert-butyl-7,7-dimethyloctan-1-amine;N-tert-butyl-4,4-dimethylpentan-1-amine;1-(3,3-dimethylbutoxy)-4,4-dimethylpentane;8,8-dimethyl-1-[(2-methylpropan-2-yl)oxy]nonane;8,8-dimethyl-1-[(2-methylpropan-2-yl)oxy]nonan-2-one;methane;2,2,9,9-tetramethyldecane;2,2,6,6-tetramethylheptane;2,2,5,5-tetramethylhexane;2,2,8,8-tetramethylnonane;2,2,7,7-tetramethyloctane
CID 161374529
N-tert-butyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]butan-1-amine
CID 118912417
N-[2-[4-(tert-butylamino)butoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-methylpropan-2-amine;N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;6-[2-(tert-butylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one;N-[5-(tert-butylamino)pentyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;5-[3-(tert-butylamino)propoxy]-1-[(2-methylpropan-2-yl)oxy]pentan-2-one;N-[3-[3-(tert-butylamino)propoxy]propyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-tert-butyl-4-[2-(tert-butylamino)ethoxy]butan-1-amine;N-tert-butyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]butan-1-amine;N-tert-butyl-4-[3-[(2-methylpropan-2-yl)oxy]propoxy]butan-1-amine;N-[3-(4,4-dimethylpentoxy)propyl]-2-methylpropan-2-amine;2-methyl-N-[3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]propan-2-amine
CID 167562954
N-tert-butyl-4-[3-(2-methoxyethoxy)propoxy]butan-1-amine
CID 103406524
N-tert-butyl-4-(4-methoxybutoxy)butan-1-amine
CID 138672241
1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 57241276
2-methyl-N-[2-[2-[3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl]propan-2-amine
CID 126654287
N-[3-[3-(tert-butylamino)propoxy]propyl]-2-methoxyacetamide
CID 135296593
N-[3-(2-methoxyethoxy)propyl]-2-methylpropan-2-amine
CID 62455424
2-[3-(tert-butylamino)propoxy]ethanol
CID 150900173
bis(1,6-bis[(2-methylpropan-2-yl)oxy]hexan-3-one);bis(1,5-bis[(2-methylpropan-2-yl)oxy]pentan-2-one);2-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propane;2-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propane;bis(2-[(2-methylpropan-2-yl)oxy]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]acetamide);bis(3-[(2-methylpropan-2-yl)oxy]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]propanamide)
CID 164974010

Frequently Asked Questions

What is the IUPAC name of 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The IUPAC name of 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one (CID 157233613) is 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one.
What is the SMILES notation for 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The canonical SMILES for 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one is CC(C)(C)NCCCCOCCCCC(=O)COC(C)(C)C.
What is the InChIKey of 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The InChIKey is KEBAAHOBYKODEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO3/c1-17(2,3)19-12-8-10-14-21-13-9-7-11-16(20)15-22-18(4,5)6/h19H,7-15H2,1-6H3.
What are the key properties of 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one has a molecular weight of 315.50 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(tert-butylamino)butoxy]-1-[(2-methylpropan-2-yl)oxy]hexan-2-one is sourced from PubChem (CID 157233613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).