ethyl 3-(bromomethyl)oct-2-enoate

C11H19BrO2 — CID 87501066

IUPACethyl 3-(bromomethyl)oct-2-enoate
SMILESCCCCCC(=CC(=O)OCC)CBr
InChIInChI=1S/C11H19BrO2/c1-3-5-6-7-10(9-12)8-11(13)14-4-2/h8H,3-7,9H2,1-2H3
InChIKeyQHNLDZBCTGPNEK-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.45
Rot. Bonds7

About ethyl 3-(bromomethyl)oct-2-enoate

ethyl 3-(bromomethyl)oct-2-enoate (PubChem CID 87501066) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)oct-2-enoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)oct-2-enoate
PubChem CID87501066
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Nameethyl 3-(bromomethyl)oct-2-enoate
SMILESCCCCCC(=CC(=O)OCC)CBr
InChIInChI=1S/C11H19BrO2/c1-3-5-6-7-10(9-12)8-11(13)14-4-2/h8H,3-7,9H2,1-2H3
InChIKeyQHNLDZBCTGPNEK-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(bromomethyl)oct-2-enoate 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 ethyl 3-(bromomethyl)oct-2-enoate?
The IUPAC name of ethyl 3-(bromomethyl)oct-2-enoate (CID 87501066) is ethyl 3-(bromomethyl)oct-2-enoate.
What is the SMILES notation for ethyl 3-(bromomethyl)oct-2-enoate?
The canonical SMILES for ethyl 3-(bromomethyl)oct-2-enoate is CCCCCC(=CC(=O)OCC)CBr.
What is the InChIKey of ethyl 3-(bromomethyl)oct-2-enoate?
The InChIKey is QHNLDZBCTGPNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-3-5-6-7-10(9-12)8-11(13)14-4-2/h8H,3-7,9H2,1-2H3.
What are the key properties of ethyl 3-(bromomethyl)oct-2-enoate?
ethyl 3-(bromomethyl)oct-2-enoate has a molecular weight of 263.17 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)oct-2-enoate is sourced from PubChem (CID 87501066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).