3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one

C11H23NO3 — CID 91156740

IUPAC3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one
SMILESCCN(C)C(O)(O)C(CC(C)C)C(C)=O
InChIInChI=1S/C11H23NO3/c1-6-12(5)11(14,15)10(9(4)13)7-8(2)3/h8,10,14-15H,6-7H2,1-5H3
InChIKeyHQSXEYLAJGDBGW-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.83
Rot. Bonds6

About 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one

3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one (PubChem CID 91156740) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one
PubChem CID91156740
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one
SMILESCCN(C)C(O)(O)C(CC(C)C)C(C)=O
InChIInChI=1S/C11H23NO3/c1-6-12(5)11(14,15)10(9(4)13)7-8(2)3/h8,10,14-15H,6-7H2,1-5H3
InChIKeyHQSXEYLAJGDBGW-UHFFFAOYSA-N
XLogP0.83
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;3-ethyl-5-methylhexan-2-one
CID 143623383
ethane;5-methyl-3-[methyl(propan-2-yl)amino]hexan-2-one
CID 142312134
methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate
CID 135057161
2-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
CID 21472782
N,N,2-triethyl-4-methylpentanamide
CID 170847895
ethane;3-[ethyl(methyl)amino]butan-2-one
CID 177194341
N,2-dimethyl-N-[(2R)-4-methylpentan-2-yl]propanamide
CID 153298886
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
N-ethyl-N,2-dimethyl-3-oxobutanamide
CID 18683063
N-[2-hydroxy-2-[methyl-(5-methyl-2-oxohexan-3-yl)amino]ethyl]-N-methylpropanamide
CID 123183038
2-ethyl-2-[methyl(4-methylpentan-2-yl)amino]butanoic acid
CID 114996709
4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
CID 157318706

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one?
The IUPAC name of 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one (CID 91156740) is 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one.
What is the SMILES notation for 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one?
The canonical SMILES for 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one is CCN(C)C(O)(O)C(CC(C)C)C(C)=O.
What is the InChIKey of 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one?
The InChIKey is HQSXEYLAJGDBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-6-12(5)11(14,15)10(9(4)13)7-8(2)3/h8,10,14-15H,6-7H2,1-5H3.
What are the key properties of 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one?
3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one has a molecular weight of 217.31 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(methyl)amino]-dihydroxymethyl]-5-methylhexan-2-one is sourced from PubChem (CID 91156740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).