hex-1-en-3-yl 2,2,2-tribromoacetate

C8H11Br3O2 — CID 21040701

IUPAChex-1-en-3-yl 2,2,2-tribromoacetate
SMILESC=CC(CCC)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C8H11Br3O2/c1-3-5-6(4-2)13-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyKQKIJYKEZXQIBB-UHFFFAOYSA-N
MW378.89 g/mol
LogP3.72
Rot. Bonds4

About hex-1-en-3-yl 2,2,2-tribromoacetate

hex-1-en-3-yl 2,2,2-tribromoacetate (PubChem CID 21040701) has the molecular formula C8H11Br3O2 and a molecular weight of 378.89 g/mol. Its IUPAC name is hex-1-en-3-yl 2,2,2-tribromoacetate.

Molecular Properties

Compound Namehex-1-en-3-yl 2,2,2-tribromoacetate
PubChem CID21040701
Molecular FormulaC8H11Br3O2
Molecular Weight378.89 g/mol
Exact Mass375.83
IUPAC Namehex-1-en-3-yl 2,2,2-tribromoacetate
SMILESC=CC(CCC)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C8H11Br3O2/c1-3-5-6(4-2)13-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyKQKIJYKEZXQIBB-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hex-1-en-3-yl 2,2,2-tribromoacetate 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 hex-1-en-3-yl 2,2,2-tribromoacetate?
The IUPAC name of hex-1-en-3-yl 2,2,2-tribromoacetate (CID 21040701) is hex-1-en-3-yl 2,2,2-tribromoacetate.
What is the SMILES notation for hex-1-en-3-yl 2,2,2-tribromoacetate?
The canonical SMILES for hex-1-en-3-yl 2,2,2-tribromoacetate is C=CC(CCC)OC(=O)C(Br)(Br)Br.
What is the InChIKey of hex-1-en-3-yl 2,2,2-tribromoacetate?
The InChIKey is KQKIJYKEZXQIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br3O2/c1-3-5-6(4-2)13-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3.
What are the key properties of hex-1-en-3-yl 2,2,2-tribromoacetate?
hex-1-en-3-yl 2,2,2-tribromoacetate has a molecular weight of 378.89 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-3-yl 2,2,2-tribromoacetate is sourced from PubChem (CID 21040701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).