2,8-dimethylnonane-4,5,6-trione

C11H18O3 — CID 141143930

IUPAC2,8-dimethylnonane-4,5,6-trione
SMILESCC(C)CC(=O)C(=O)C(=O)CC(C)C
InChIInChI=1S/C11H18O3/c1-7(2)5-9(12)11(14)10(13)6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyHAUUCKSMAHXFDA-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.79
Rot. Bonds6

About 2,8-dimethylnonane-4,5,6-trione

2,8-dimethylnonane-4,5,6-trione (PubChem CID 141143930) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2,8-dimethylnonane-4,5,6-trione.

Molecular Properties

Compound Name2,8-dimethylnonane-4,5,6-trione
PubChem CID141143930
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2,8-dimethylnonane-4,5,6-trione
SMILESCC(C)CC(=O)C(=O)C(=O)CC(C)C
InChIInChI=1S/C11H18O3/c1-7(2)5-9(12)11(14)10(13)6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyHAUUCKSMAHXFDA-UHFFFAOYSA-N
XLogP1.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

calcium 4-methyl-2-oxopentanoate
CID 3016698
sodium;hydride;4-methyl-2-oxopentanoic acid
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calcium bis(3-methylbutanoate)
CID 6453767
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
3-methylbutanoic acid
CID 20849036
3-ethyl-6-methylhept-2-en-4-one
CID 103447291
bis(3-methylbutanoate);propan-2-olate;titanium(3+)
CID 175820867
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
CID 87948469
CID 87948469
3-methylbutanoylchloranium
CID 143335257
argon;3-methylbutanoic acid
CID 158006921
3-methylbutanamide
CID 87933309

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethylnonane-4,5,6-trione?
The IUPAC name of 2,8-dimethylnonane-4,5,6-trione (CID 141143930) is 2,8-dimethylnonane-4,5,6-trione.
What is the SMILES notation for 2,8-dimethylnonane-4,5,6-trione?
The canonical SMILES for 2,8-dimethylnonane-4,5,6-trione is CC(C)CC(=O)C(=O)C(=O)CC(C)C.
What is the InChIKey of 2,8-dimethylnonane-4,5,6-trione?
The InChIKey is HAUUCKSMAHXFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)5-9(12)11(14)10(13)6-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,8-dimethylnonane-4,5,6-trione?
2,8-dimethylnonane-4,5,6-trione has a molecular weight of 198.26 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethylnonane-4,5,6-trione is sourced from PubChem (CID 141143930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).