5,5-dimethyl-6-tritiohexane-2,4-dione

C8H14O2 — CID 59094694

IUPAC5,5-dimethyl-6-tritiohexane-2,4-dione
SMILES[3H]CC(C)(C)C(=O)CC(C)=O
InChIInChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3/i2T
InChIKeyLCLCVVVHIPPHCG-FUPOQFPWSA-N
MW144.21 g/mol
LogP1.58
Rot. Bonds2

About 5,5-dimethyl-6-tritiohexane-2,4-dione

5,5-dimethyl-6-tritiohexane-2,4-dione (PubChem CID 59094694) has the molecular formula C8H14O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 5,5-dimethyl-6-tritiohexane-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-6-tritiohexane-2,4-dione
PubChem CID59094694
Molecular FormulaC8H14O2
Molecular Weight144.21 g/mol
Exact Mass144.11
IUPAC Name5,5-dimethyl-6-tritiohexane-2,4-dione
SMILES[3H]CC(C)(C)C(=O)CC(C)=O
InChIInChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3/i2T
InChIKeyLCLCVVVHIPPHCG-FUPOQFPWSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
2,2-dimethyl-3,5-dioxohexanoic acid
CID 57142628
6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione
CID 158903230
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
6-fluoro-5,5-dimethylhexane-2,4-dione
CID 151716617
Lithium pentane-2,4-dione
CID 86735745
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
5,5-dimethyl-6-(methylamino)hexane-2,4-dione
CID 59862122
CID 158271114
CID 158271114
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-tritiohexane-2,4-dione?
The IUPAC name of 5,5-dimethyl-6-tritiohexane-2,4-dione (CID 59094694) is 5,5-dimethyl-6-tritiohexane-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-6-tritiohexane-2,4-dione?
The canonical SMILES for 5,5-dimethyl-6-tritiohexane-2,4-dione is [3H]CC(C)(C)C(=O)CC(C)=O.
What is the InChIKey of 5,5-dimethyl-6-tritiohexane-2,4-dione?
The InChIKey is LCLCVVVHIPPHCG-FUPOQFPWSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3/i2T.
What are the key properties of 5,5-dimethyl-6-tritiohexane-2,4-dione?
5,5-dimethyl-6-tritiohexane-2,4-dione has a molecular weight of 144.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-tritiohexane-2,4-dione is sourced from PubChem (CID 59094694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).