2,2,6,6-tetramethylheptane-3,4,5-trione

C11H18O3 — CID 100959122

IUPAC2,2,6,6-tetramethylheptane-3,4,5-trione
SMILESCC(C)(C)C(=O)C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H18O3/c1-10(2,3)8(13)7(12)9(14)11(4,5)6/h1-6H3
InChIKeyFDVFBQFGRKOBRG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.79
Rot. Bonds2

About 2,2,6,6-tetramethylheptane-3,4,5-trione

2,2,6,6-tetramethylheptane-3,4,5-trione (PubChem CID 100959122) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2,2,6,6-tetramethylheptane-3,4,5-trione.

Molecular Properties

Compound Name2,2,6,6-tetramethylheptane-3,4,5-trione
PubChem CID100959122
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2,2,6,6-tetramethylheptane-3,4,5-trione
SMILESCC(C)(C)C(=O)C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H18O3/c1-10(2,3)8(13)7(12)9(14)11(4,5)6/h1-6H3
InChIKeyFDVFBQFGRKOBRG-UHFFFAOYSA-N
XLogP1.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethylheptane-3,4,5-trione?
The IUPAC name of 2,2,6,6-tetramethylheptane-3,4,5-trione (CID 100959122) is 2,2,6,6-tetramethylheptane-3,4,5-trione.
What is the SMILES notation for 2,2,6,6-tetramethylheptane-3,4,5-trione?
The canonical SMILES for 2,2,6,6-tetramethylheptane-3,4,5-trione is CC(C)(C)C(=O)C(=O)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,6,6-tetramethylheptane-3,4,5-trione?
The InChIKey is FDVFBQFGRKOBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2,3)8(13)7(12)9(14)11(4,5)6/h1-6H3.
What are the key properties of 2,2,6,6-tetramethylheptane-3,4,5-trione?
2,2,6,6-tetramethylheptane-3,4,5-trione has a molecular weight of 198.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylheptane-3,4,5-trione is sourced from PubChem (CID 100959122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).