6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C14H18Br2O4 — CID 142512673

IUPAC6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O)C(Br)Br
InChIInChI=1S/C14H18Br2O4/c1-6(11(15)16)8(17)7-9(18)13(2,3)12(20)14(4,5)10(7)19/h6-7,11H,1-5H3
InChIKeyVKKSUIZZIKUVPK-UHFFFAOYSA-N
MW410.10 g/mol
LogP2.70
Rot. Bonds3

About 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 142512673) has the molecular formula C14H18Br2O4 and a molecular weight of 410.10 g/mol. Its IUPAC name is 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID142512673
Molecular FormulaC14H18Br2O4
Molecular Weight410.10 g/mol
Exact Mass407.96
IUPAC Name6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O)C(Br)Br
InChIInChI=1S/C14H18Br2O4/c1-6(11(15)16)8(17)7-9(18)13(2,3)12(20)14(4,5)10(7)19/h6-7,11H,1-5H3
InChIKeyVKKSUIZZIKUVPK-UHFFFAOYSA-N
XLogP2.70
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.10
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 142512673) is 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CC(C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O)C(Br)Br.
What is the InChIKey of 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is VKKSUIZZIKUVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O4/c1-6(11(15)16)8(17)7-9(18)13(2,3)12(20)14(4,5)10(7)19/h6-7,11H,1-5H3.
What are the key properties of 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 410.10 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 142512673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).