2-(2-bromo-1-hydroxyethyl)pentanoic acid

C7H13BrO3 — CID 87961600

IUPAC2-(2-bromo-1-hydroxyethyl)pentanoic acid
SMILESCCCC(C(=O)O)C(O)CBr
InChIInChI=1S/C7H13BrO3/c1-2-3-5(7(10)11)6(9)4-8/h5-6,9H,2-4H2,1H3,(H,10,11)
InChIKeyKOGWRUWDIUVLRL-UHFFFAOYSA-N
MW225.08 g/mol
LogP1.24
Rot. Bonds5

About 2-(2-bromo-1-hydroxyethyl)pentanoic acid

2-(2-bromo-1-hydroxyethyl)pentanoic acid (PubChem CID 87961600) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is 2-(2-bromo-1-hydroxyethyl)pentanoic acid.

Molecular Properties

Compound Name2-(2-bromo-1-hydroxyethyl)pentanoic acid
PubChem CID87961600
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Name2-(2-bromo-1-hydroxyethyl)pentanoic acid
SMILESCCCC(C(=O)O)C(O)CBr
InChIInChI=1S/C7H13BrO3/c1-2-3-5(7(10)11)6(9)4-8/h5-6,9H,2-4H2,1H3,(H,10,11)
InChIKeyKOGWRUWDIUVLRL-UHFFFAOYSA-N
XLogP1.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-1-hydroxyethyl)pentanoic 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

3-hydroxy-5,5-dimethyl-2-propylhexanoic acid
CID 83043371
2-[(1R)-2-chloro-1-hydroxyethyl]pentanoic acid
CID 18610885
ethane;2-propan-2-ylpentanoic acid
CID 175540570
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831
(2R,3S)-3-hydroxy-2-propylpent-4-enoic acid
CID 135047760
3-methyl-2-propylpentanoic acid
CID 54305821
(2S,3S)-2-bromo-3-hydroxyhexanoic acid
CID 131169369
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
2-ethyl-3-hydroxyoctanoic acid
CID 22508303

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-1-hydroxyethyl)pentanoic acid?
The IUPAC name of 2-(2-bromo-1-hydroxyethyl)pentanoic acid (CID 87961600) is 2-(2-bromo-1-hydroxyethyl)pentanoic acid.
What is the SMILES notation for 2-(2-bromo-1-hydroxyethyl)pentanoic acid?
The canonical SMILES for 2-(2-bromo-1-hydroxyethyl)pentanoic acid is CCCC(C(=O)O)C(O)CBr.
What is the InChIKey of 2-(2-bromo-1-hydroxyethyl)pentanoic acid?
The InChIKey is KOGWRUWDIUVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-2-3-5(7(10)11)6(9)4-8/h5-6,9H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(2-bromo-1-hydroxyethyl)pentanoic acid?
2-(2-bromo-1-hydroxyethyl)pentanoic acid has a molecular weight of 225.08 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1-hydroxyethyl)pentanoic acid is sourced from PubChem (CID 87961600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).