5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one

C9H14Br4O — CID 14181811

IUPAC5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one
SMILESCC(=O)CC(C)(C)C(Br)CC(Br)(Br)Br
InChIInChI=1S/C9H14Br4O/c1-6(14)4-8(2,3)7(10)5-9(11,12)13/h7H,4-5H2,1-3H3
InChIKeySTFWGKXNMIMEKX-UHFFFAOYSA-N
MW457.83 g/mol
LogP4.98
Rot. Bonds4

About 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one

5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one (PubChem CID 14181811) has the molecular formula C9H14Br4O and a molecular weight of 457.83 g/mol. Its IUPAC name is 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one.

Molecular Properties

Compound Name5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one
PubChem CID14181811
Molecular FormulaC9H14Br4O
Molecular Weight457.83 g/mol
Exact Mass453.78
IUPAC Name5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one
SMILESCC(=O)CC(C)(C)C(Br)CC(Br)(Br)Br
InChIInChI=1S/C9H14Br4O/c1-6(14)4-8(2,3)7(10)5-9(11,12)13/h7H,4-5H2,1-3H3
InChIKeySTFWGKXNMIMEKX-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one?
The IUPAC name of 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one (CID 14181811) is 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one.
What is the SMILES notation for 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one?
The canonical SMILES for 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one is CC(=O)CC(C)(C)C(Br)CC(Br)(Br)Br.
What is the InChIKey of 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one?
The InChIKey is STFWGKXNMIMEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br4O/c1-6(14)4-8(2,3)7(10)5-9(11,12)13/h7H,4-5H2,1-3H3.
What are the key properties of 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one?
5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one has a molecular weight of 457.83 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7,7-tetrabromo-4,4-dimethylheptan-2-one is sourced from PubChem (CID 14181811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).