1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one

C12H25NO2 — CID 58409031

IUPAC1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one
SMILESCN(C)CCOCCC(=O)CC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-12(2,3)10-11(14)6-8-15-9-7-13(4)5/h6-10H2,1-5H3
InChIKeyDDKWBOLFASPFKQ-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.96
Rot. Bonds7

About 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one

1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one (PubChem CID 58409031) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one
PubChem CID58409031
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one
SMILESCN(C)CCOCCC(=O)CC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-12(2,3)10-11(14)6-8-15-9-7-13(4)5/h6-10H2,1-5H3
InChIKeyDDKWBOLFASPFKQ-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one
CID 176880291
1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-2-one
CID 58408807
tert-butyl 3-[2-[2-(dimethylamino)ethoxy]ethoxy]propanoate
CID 14833119
1-[2-(dimethylamino)ethoxy]-4,5,5-trimethylhexan-3-one
CID 58408951
N-[2-[2-[2-(5,5-dimethyl-3-oxohexoxy)ethoxy]ethoxy]ethyl]acetamide
CID 163518990
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 21421399
2-[2-[2-(dimethylamino)ethoxy]ethoxy]-N,N-dimethylethanamine;ethane
CID 168987783
2-[2-(dimethylamino)ethoxy]ethanol
CID 158737336
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
N,N-dimethyl-2-(2,2,3,3-tetramethylbutoxy)ethanamine
CID 159941640
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid
CID 175688444

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one?
The IUPAC name of 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one (CID 58409031) is 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one?
The canonical SMILES for 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one is CN(C)CCOCCC(=O)CC(C)(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one?
The InChIKey is DDKWBOLFASPFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-12(2,3)10-11(14)6-8-15-9-7-13(4)5/h6-10H2,1-5H3.
What are the key properties of 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one?
1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one has a molecular weight of 215.34 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethoxy]-5,5-dimethylhexan-3-one is sourced from PubChem (CID 58409031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).