1,7-dibromo-4,4-dimethylheptane-3,5-dione

C9H14Br2O2 — CID 19839144

IUPAC1,7-dibromo-4,4-dimethylheptane-3,5-dione
SMILESCC(C)(C(=O)CCBr)C(=O)CCBr
InChIInChI=1S/C9H14Br2O2/c1-9(2,7(12)3-5-10)8(13)4-6-11/h3-6H2,1-2H3
InChIKeyJFWXUZAWOLWHPF-UHFFFAOYSA-N
MW314.02 g/mol
LogP2.72
Rot. Bonds6

About 1,7-dibromo-4,4-dimethylheptane-3,5-dione

1,7-dibromo-4,4-dimethylheptane-3,5-dione (PubChem CID 19839144) has the molecular formula C9H14Br2O2 and a molecular weight of 314.02 g/mol. Its IUPAC name is 1,7-dibromo-4,4-dimethylheptane-3,5-dione.

Molecular Properties

Compound Name1,7-dibromo-4,4-dimethylheptane-3,5-dione
PubChem CID19839144
Molecular FormulaC9H14Br2O2
Molecular Weight314.02 g/mol
Exact Mass311.94
IUPAC Name1,7-dibromo-4,4-dimethylheptane-3,5-dione
SMILESCC(C)(C(=O)CCBr)C(=O)CCBr
InChIInChI=1S/C9H14Br2O2/c1-9(2,7(12)3-5-10)8(13)4-6-11/h3-6H2,1-2H3
InChIKeyJFWXUZAWOLWHPF-UHFFFAOYSA-N
XLogP2.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.02
LogP ≤ 52.72
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'}

Analyze 1,7-dibromo-4,4-dimethylheptane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Bromo-4,4-dimethylhexan-2-one
CID 21677910
6-Bromo-3,3-dimethylhexan-2-one
CID 21677911
Bromo-dipivaloylmethane
CID 546382
3-(Bromomethyl)-3-methylheptane-2,6-dione
CID 135014570
1-Bromo-4-(bromomethyl)heptan-3-one
CID 162413567
4-(Dibromomethyl)-4-methylcyclohexan-1-one
CID 21677864
1,5,6-Tribromo-3,3-dimethylhexan-2-one
CID 13561735
1,5-Dibromo-3,3-dimethyl-2-hexanone
CID 13561736
5-Bromo-3,3-dimethyl-2-hexanone
CID 13561737
5,7,7,7-Tetrabromo-4,4-dimethylheptan-2-one
CID 14181811
3-(3-Bromopropyl)-2,4-pentanedione
CID 14306223
1,6-Dibromo-3,3-dimethylhexane-2,4-dione
CID 19839138

Frequently Asked Questions

What is the IUPAC name of 1,7-dibromo-4,4-dimethylheptane-3,5-dione?
The IUPAC name of 1,7-dibromo-4,4-dimethylheptane-3,5-dione (CID 19839144) is 1,7-dibromo-4,4-dimethylheptane-3,5-dione.
What is the SMILES notation for 1,7-dibromo-4,4-dimethylheptane-3,5-dione?
The canonical SMILES for 1,7-dibromo-4,4-dimethylheptane-3,5-dione is CC(C)(C(=O)CCBr)C(=O)CCBr.
What is the InChIKey of 1,7-dibromo-4,4-dimethylheptane-3,5-dione?
The InChIKey is JFWXUZAWOLWHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2O2/c1-9(2,7(12)3-5-10)8(13)4-6-11/h3-6H2,1-2H3.
What are the key properties of 1,7-dibromo-4,4-dimethylheptane-3,5-dione?
1,7-dibromo-4,4-dimethylheptane-3,5-dione has a molecular weight of 314.02 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibromo-4,4-dimethylheptane-3,5-dione is sourced from PubChem (CID 19839144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).