1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one

C11H19BrO3 — CID 147170335

IUPAC1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCOCCCC(=O)CBr
InChIInChI=1S/C11H19BrO3/c1-9(2)11(14)5-7-15-6-3-4-10(13)8-12/h9H,3-8H2,1-2H3
InChIKeyBXOYXYDURBVRDV-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.36
Rot. Bonds9

About 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one

1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one (PubChem CID 147170335) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one
PubChem CID147170335
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Name1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCOCCCC(=O)CBr
InChIInChI=1S/C11H19BrO3/c1-9(2)11(14)5-7-15-6-3-4-10(13)8-12/h9H,3-8H2,1-2H3
InChIKeyBXOYXYDURBVRDV-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-1-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-4-one
CID 164986006
2-methyl-10-[2-(7-methyl-5-oxooctoxy)ethoxy]decane-3,7-dione
CID 159032756
4-methyl-1-(6-methylheptoxy)pentan-3-one
CID 118441422
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
1-[2-(4,4-dimethylpentoxy)ethoxy]-4-methylpentan-3-one
CID 152997750
5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one
CID 157179332
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
1-bromo-5-methoxypentan-2-one
CID 12794990
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
1-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane;molecular hydrogen
CID 176567607
2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
CID 164970854

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one?
The IUPAC name of 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one (CID 147170335) is 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one.
What is the SMILES notation for 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one?
The canonical SMILES for 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one is CC(C)C(=O)CCOCCCC(=O)CBr.
What is the InChIKey of 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one?
The InChIKey is BXOYXYDURBVRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3/c1-9(2)11(14)5-7-15-6-3-4-10(13)8-12/h9H,3-8H2,1-2H3.
What are the key properties of 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one?
1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one has a molecular weight of 279.17 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one is sourced from PubChem (CID 147170335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).