4-bromo-2-methyldecan-3-one

C11H21BrO — CID 24971513

IUPAC4-bromo-2-methyldecan-3-one
SMILESCCCCCCC(Br)C(=O)C(C)C
InChIInChI=1S/C11H21BrO/c1-4-5-6-7-8-10(12)11(13)9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyVHHWVNBEPIMADX-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.95
Rot. Bonds7

About 4-bromo-2-methyldecan-3-one

4-bromo-2-methyldecan-3-one (PubChem CID 24971513) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-bromo-2-methyldecan-3-one.

Molecular Properties

Compound Name4-bromo-2-methyldecan-3-one
PubChem CID24971513
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name4-bromo-2-methyldecan-3-one
SMILESCCCCCCC(Br)C(=O)C(C)C
InChIInChI=1S/C11H21BrO/c1-4-5-6-7-8-10(12)11(13)9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyVHHWVNBEPIMADX-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyldecan-3-one?
The IUPAC name of 4-bromo-2-methyldecan-3-one (CID 24971513) is 4-bromo-2-methyldecan-3-one.
What is the SMILES notation for 4-bromo-2-methyldecan-3-one?
The canonical SMILES for 4-bromo-2-methyldecan-3-one is CCCCCCC(Br)C(=O)C(C)C.
What is the InChIKey of 4-bromo-2-methyldecan-3-one?
The InChIKey is VHHWVNBEPIMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-4-5-6-7-8-10(12)11(13)9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-bromo-2-methyldecan-3-one?
4-bromo-2-methyldecan-3-one has a molecular weight of 249.19 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyldecan-3-one is sourced from PubChem (CID 24971513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).