3-(bromomethyl)-3-methylheptane-2,6-dione

C9H15BrO2 — CID 135014570

IUPAC3-(bromomethyl)-3-methylheptane-2,6-dione
SMILESCC(=O)CCC(C)(CBr)C(C)=O
InChIInChI=1S/C9H15BrO2/c1-7(11)4-5-9(3,6-10)8(2)12/h4-6H2,1-3H3
InChIKeyIIJMDXVQLKUUCD-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.35
Rot. Bonds5

About 3-(bromomethyl)-3-methylheptane-2,6-dione

3-(bromomethyl)-3-methylheptane-2,6-dione (PubChem CID 135014570) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 3-(bromomethyl)-3-methylheptane-2,6-dione.

Molecular Properties

Compound Name3-(bromomethyl)-3-methylheptane-2,6-dione
PubChem CID135014570
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name3-(bromomethyl)-3-methylheptane-2,6-dione
SMILESCC(=O)CCC(C)(CBr)C(C)=O
InChIInChI=1S/C9H15BrO2/c1-7(11)4-5-9(3,6-10)8(2)12/h4-6H2,1-3H3
InChIKeyIIJMDXVQLKUUCD-UHFFFAOYSA-N
XLogP2.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-1-(1-methylcyclopentyl)ethan-1-one
CID 21842318
6-Bromo-4,4-dimethylhexan-2-one
CID 21677910
6-Bromo-3,3-dimethylhexan-2-one
CID 21677911
a-Brommethon
CID 129890756
5-Acetyl-1-bromoheptane-2,6-dione
CID 101107640
5,7,7,7-Tetrabromo-4,4-dimethylheptan-2-one
CID 14181811
1,7-Dibromo-4,4-dimethylheptane-3,5-dione
CID 19839144
3,5-Dibromo-3,5-dimethylheptane-2,6-dione
CID 22733671
3-(2-Bromoethyl)-3-methylcyclopentan-1-one
CID 53888516
6,6-Dibromo-3,3-dimethylhexane-2,4-dione
CID 53897981
1,1-Dibromo-4,4-dimethylheptane-3,5-dione
CID 53902596
1-Bromo-4,4-dimethylhexane-2,5-dione
CID 57971755

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-methylheptane-2,6-dione?
The IUPAC name of 3-(bromomethyl)-3-methylheptane-2,6-dione (CID 135014570) is 3-(bromomethyl)-3-methylheptane-2,6-dione.
What is the SMILES notation for 3-(bromomethyl)-3-methylheptane-2,6-dione?
The canonical SMILES for 3-(bromomethyl)-3-methylheptane-2,6-dione is CC(=O)CCC(C)(CBr)C(C)=O.
What is the InChIKey of 3-(bromomethyl)-3-methylheptane-2,6-dione?
The InChIKey is IIJMDXVQLKUUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-7(11)4-5-9(3,6-10)8(2)12/h4-6H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-methylheptane-2,6-dione?
3-(bromomethyl)-3-methylheptane-2,6-dione has a molecular weight of 235.12 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-methylheptane-2,6-dione is sourced from PubChem (CID 135014570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).