2-acetyloxy-5-bromohexanoic acid

C8H13BrO4 — CID 88794592

IUPAC2-acetyloxy-5-bromohexanoic acid
SMILESCC(=O)OC(CCC(C)Br)C(=O)O
InChIInChI=1S/C8H13BrO4/c1-5(9)3-4-7(8(11)12)13-6(2)10/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyVSFSGRMQNAPEJG-UHFFFAOYSA-N
MW253.09 g/mol
LogP1.57
Rot. Bonds5

About 2-acetyloxy-5-bromohexanoic acid

2-acetyloxy-5-bromohexanoic acid (PubChem CID 88794592) has the molecular formula C8H13BrO4 and a molecular weight of 253.09 g/mol. Its IUPAC name is 2-acetyloxy-5-bromohexanoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-bromohexanoic acid
PubChem CID88794592
Molecular FormulaC8H13BrO4
Molecular Weight253.09 g/mol
Exact Mass252.00
IUPAC Name2-acetyloxy-5-bromohexanoic acid
SMILESCC(=O)OC(CCC(C)Br)C(=O)O
InChIInChI=1S/C8H13BrO4/c1-5(9)3-4-7(8(11)12)13-6(2)10/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyVSFSGRMQNAPEJG-UHFFFAOYSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyloxy-5-bromohexanoic 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 2-acetyloxy-5-bromohexanoic acid?
The IUPAC name of 2-acetyloxy-5-bromohexanoic acid (CID 88794592) is 2-acetyloxy-5-bromohexanoic acid.
What is the SMILES notation for 2-acetyloxy-5-bromohexanoic acid?
The canonical SMILES for 2-acetyloxy-5-bromohexanoic acid is CC(=O)OC(CCC(C)Br)C(=O)O.
What is the InChIKey of 2-acetyloxy-5-bromohexanoic acid?
The InChIKey is VSFSGRMQNAPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO4/c1-5(9)3-4-7(8(11)12)13-6(2)10/h5,7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-acetyloxy-5-bromohexanoic acid?
2-acetyloxy-5-bromohexanoic acid has a molecular weight of 253.09 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-bromohexanoic acid is sourced from PubChem (CID 88794592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).