4-bromo-2,2,6,6-tetramethylheptane-3,5-dione

C11H19BrO2 — CID 546382

IUPAC4-bromo-2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)C(Br)C(=O)C(C)(C)C
InChIInChI=1S/C11H19BrO2/c1-10(2,3)8(13)7(12)9(14)11(4,5)6/h7H,1-6H3
InChIKeyNTOGOGNZILHZOD-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.98
Rot. Bonds2

About 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione

4-bromo-2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 546382) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Name4-bromo-2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID546382
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name4-bromo-2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)C(Br)C(=O)C(C)(C)C
InChIInChI=1S/C11H19BrO2/c1-10(2,3)8(13)7(12)9(14)11(4,5)6/h7H,1-6H3
InChIKeyNTOGOGNZILHZOD-UHFFFAOYSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione (CID 546382) is 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione is CC(C)(C)C(=O)C(Br)C(=O)C(C)(C)C.
What is the InChIKey of 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is NTOGOGNZILHZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-10(2,3)8(13)7(12)9(14)11(4,5)6/h7H,1-6H3.
What are the key properties of 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione?
4-bromo-2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 263.17 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 546382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).