5,5-dimethyl-6-(methylamino)hexane-2,4-dione

C9H17NO2 — CID 59862122

IUPAC5,5-dimethyl-6-(methylamino)hexane-2,4-dione
SMILESCNCC(C)(C)C(=O)CC(C)=O
InChIInChI=1S/C9H17NO2/c1-7(11)5-8(12)9(2,3)6-10-4/h10H,5-6H2,1-4H3
InChIKeyLGFJITMUSWHLID-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.78
Rot. Bonds5

About 5,5-dimethyl-6-(methylamino)hexane-2,4-dione

5,5-dimethyl-6-(methylamino)hexane-2,4-dione (PubChem CID 59862122) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 5,5-dimethyl-6-(methylamino)hexane-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-6-(methylamino)hexane-2,4-dione
PubChem CID59862122
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name5,5-dimethyl-6-(methylamino)hexane-2,4-dione
SMILESCNCC(C)(C)C(=O)CC(C)=O
InChIInChI=1S/C9H17NO2/c1-7(11)5-8(12)9(2,3)6-10-4/h10H,5-6H2,1-4H3
InChIKeyLGFJITMUSWHLID-UHFFFAOYSA-N
XLogP0.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-5,5-dimethylhexane-2,4-dione
CID 151716617
2,2-dimethyl-3-(methylamino)propanoic acid
CID 21458635
5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
CID 87579488
CID 87579488
2,2-dimethyl-3,5-dioxohexanoic acid
CID 57142628
ethane;3,3,5,5-tetramethyl-6-(methylamino)hexan-2-one
CID 144770471
5,5-dimethyl-6-tritiohexane-2,4-dione
CID 59094694
Lithium pentane-2,4-dione
CID 86735745
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
CID 158271114
CID 158271114
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-(methylamino)hexane-2,4-dione?
The IUPAC name of 5,5-dimethyl-6-(methylamino)hexane-2,4-dione (CID 59862122) is 5,5-dimethyl-6-(methylamino)hexane-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-6-(methylamino)hexane-2,4-dione?
The canonical SMILES for 5,5-dimethyl-6-(methylamino)hexane-2,4-dione is CNCC(C)(C)C(=O)CC(C)=O.
What is the InChIKey of 5,5-dimethyl-6-(methylamino)hexane-2,4-dione?
The InChIKey is LGFJITMUSWHLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(11)5-8(12)9(2,3)6-10-4/h10H,5-6H2,1-4H3.
What are the key properties of 5,5-dimethyl-6-(methylamino)hexane-2,4-dione?
5,5-dimethyl-6-(methylamino)hexane-2,4-dione has a molecular weight of 171.24 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-(methylamino)hexane-2,4-dione is sourced from PubChem (CID 59862122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).