(2R,3R)-2-bromo-3-ethenylhexanoic acid

C8H13BrO2 — CID 5324950

IUPAC(2R,3R)-2-bromo-3-ethenylhexanoic acid
SMILESC=C[C@@H](CCC)[C@@H](Br)C(=O)O
InChIInChI=1S/C8H13BrO2/c1-3-5-6(4-2)7(9)8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyZLZQOCQRTHRUHT-NKWVEPMBSA-N
MW221.09 g/mol
LogP2.44
Rot. Bonds5

About (2R,3R)-2-bromo-3-ethenylhexanoic acid

(2R,3R)-2-bromo-3-ethenylhexanoic acid (PubChem CID 5324950) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is (2R,3R)-2-bromo-3-ethenylhexanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-bromo-3-ethenylhexanoic acid
PubChem CID5324950
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name(2R,3R)-2-bromo-3-ethenylhexanoic acid
SMILESC=C[C@@H](CCC)[C@@H](Br)C(=O)O
InChIInChI=1S/C8H13BrO2/c1-3-5-6(4-2)7(9)8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyZLZQOCQRTHRUHT-NKWVEPMBSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-bromo-3-ethenylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-bromo-3-ethenylhexanoic acid?
The IUPAC name of (2R,3R)-2-bromo-3-ethenylhexanoic acid (CID 5324950) is (2R,3R)-2-bromo-3-ethenylhexanoic acid.
What is the SMILES notation for (2R,3R)-2-bromo-3-ethenylhexanoic acid?
The canonical SMILES for (2R,3R)-2-bromo-3-ethenylhexanoic acid is C=C[C@@H](CCC)[C@@H](Br)C(=O)O.
What is the InChIKey of (2R,3R)-2-bromo-3-ethenylhexanoic acid?
The InChIKey is ZLZQOCQRTHRUHT-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-3-5-6(4-2)7(9)8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of (2R,3R)-2-bromo-3-ethenylhexanoic acid?
(2R,3R)-2-bromo-3-ethenylhexanoic acid has a molecular weight of 221.09 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-bromo-3-ethenylhexanoic acid is sourced from PubChem (CID 5324950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).