4-bromo-5-butan-2-yloxy-5-oxopentanoic acid

C9H15BrO4 — CID 87355685

IUPAC4-bromo-5-butan-2-yloxy-5-oxopentanoic acid
SMILESCCC(C)OC(=O)C(Br)CCC(=O)O
InChIInChI=1S/C9H15BrO4/c1-3-6(2)14-9(13)7(10)4-5-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyBQAYXZCYYGDZSC-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.96
Rot. Bonds6

About 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid

4-bromo-5-butan-2-yloxy-5-oxopentanoic acid (PubChem CID 87355685) has the molecular formula C9H15BrO4 and a molecular weight of 267.12 g/mol. Its IUPAC name is 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid.

Molecular Properties

Compound Name4-bromo-5-butan-2-yloxy-5-oxopentanoic acid
PubChem CID87355685
Molecular FormulaC9H15BrO4
Molecular Weight267.12 g/mol
Exact Mass266.02
IUPAC Name4-bromo-5-butan-2-yloxy-5-oxopentanoic acid
SMILESCCC(C)OC(=O)C(Br)CCC(=O)O
InChIInChI=1S/C9H15BrO4/c1-3-6(2)14-9(13)7(10)4-5-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyBQAYXZCYYGDZSC-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid 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-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid
CID 141161508
(4R,5R)-4-amino-5-methylheptanoic acid;hydrochloride
CID 55254083
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
dibutan-2-yl (2S)-2-aminopentanedioate
CID 22826603
5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid
CID 70344035
butan-2-yl 2-chloropropanoate
CID 519977
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
2-butan-2-yloxycarbonyl-3-methylbutanoic acid
CID 87093437
(4S)-4-hydroxyhexanoic acid
CID 14057564

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid?
The IUPAC name of 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid (CID 87355685) is 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid.
What is the SMILES notation for 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid?
The canonical SMILES for 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid is CCC(C)OC(=O)C(Br)CCC(=O)O.
What is the InChIKey of 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid?
The InChIKey is BQAYXZCYYGDZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO4/c1-3-6(2)14-9(13)7(10)4-5-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid?
4-bromo-5-butan-2-yloxy-5-oxopentanoic acid has a molecular weight of 267.12 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-butan-2-yloxy-5-oxopentanoic acid is sourced from PubChem (CID 87355685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).