4-(bromomethyl)-6-methylheptan-2-one

C9H17BrO — CID 59098286

IUPAC4-(bromomethyl)-6-methylheptan-2-one
SMILESCC(=O)CC(CBr)CC(C)C
InChIInChI=1S/C9H17BrO/c1-7(2)4-9(6-10)5-8(3)11/h7,9H,4-6H2,1-3H3
InChIKeyVQKDWDLTLJUTKN-UHFFFAOYSA-N
MW221.14 g/mol
LogP3.02
Rot. Bonds5

About 4-(bromomethyl)-6-methylheptan-2-one

4-(bromomethyl)-6-methylheptan-2-one (PubChem CID 59098286) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 4-(bromomethyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-6-methylheptan-2-one
PubChem CID59098286
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name4-(bromomethyl)-6-methylheptan-2-one
SMILESCC(=O)CC(CBr)CC(C)C
InChIInChI=1S/C9H17BrO/c1-7(2)4-9(6-10)5-8(3)11/h7,9H,4-6H2,1-3H3
InChIKeyVQKDWDLTLJUTKN-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229
(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
methanol;4-methylpentan-2-one;hydrate
CID 87964162
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
4-methylpentan-2-one;propane
CID 22138072
4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen
CID 158587419
5-methyl-3-(2-methylpropyl)hexanamide
CID 87709322
5-methyl-3-(2-methylpropyl)hexanoyl chloride
CID 119094600
bis(1-hydroxypropan-2-one);4-methylpentan-2-one
CID 88828646
ethane;3-ethyl-5-methylhexan-2-one
CID 143623383
4-(bromomethyl)-2,2,6-trimethylheptane
CID 165446166
1-bromo-2-(methoxymethyl)-4-methylpentane
CID 103985154

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-6-methylheptan-2-one?
The IUPAC name of 4-(bromomethyl)-6-methylheptan-2-one (CID 59098286) is 4-(bromomethyl)-6-methylheptan-2-one.
What is the SMILES notation for 4-(bromomethyl)-6-methylheptan-2-one?
The canonical SMILES for 4-(bromomethyl)-6-methylheptan-2-one is CC(=O)CC(CBr)CC(C)C.
What is the InChIKey of 4-(bromomethyl)-6-methylheptan-2-one?
The InChIKey is VQKDWDLTLJUTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-7(2)4-9(6-10)5-8(3)11/h7,9H,4-6H2,1-3H3.
What are the key properties of 4-(bromomethyl)-6-methylheptan-2-one?
4-(bromomethyl)-6-methylheptan-2-one has a molecular weight of 221.14 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-methylheptan-2-one is sourced from PubChem (CID 59098286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).