ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate

C15H23BrO3 — CID 5470123

IUPACethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C\CBr)CCCCCCC1=O
InChIInChI=1S/C15H23BrO3/c1-2-19-14(18)15(11-7-8-12-16)10-6-4-3-5-9-13(15)17/h7-8H,2-6,9-12H2,1H3/b8-7-
InChIKeyHTDXCWUTKRJFDK-FPLPWBNLSA-N
MW331.25 g/mol
LogP3.80
Rot. Bonds5

About ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate

ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate (PubChem CID 5470123) has the molecular formula C15H23BrO3 and a molecular weight of 331.25 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate
PubChem CID5470123
Molecular FormulaC15H23BrO3
Molecular Weight331.25 g/mol
Exact Mass330.08
IUPAC Nameethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C\CBr)CCCCCCC1=O
InChIInChI=1S/C15H23BrO3/c1-2-19-14(18)15(11-7-8-12-16)10-6-4-3-5-9-13(15)17/h7-8H,2-6,9-12H2,1H3/b8-7-
InChIKeyHTDXCWUTKRJFDK-FPLPWBNLSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate 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 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate (CID 5470123) is ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate is CCOC(=O)C1(C/C=C\CBr)CCCCCCC1=O.
What is the InChIKey of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate?
The InChIKey is HTDXCWUTKRJFDK-FPLPWBNLSA-N. The full InChI is InChI=1S/C15H23BrO3/c1-2-19-14(18)15(11-7-8-12-16)10-6-4-3-5-9-13(15)17/h7-8H,2-6,9-12H2,1H3/b8-7-.
What are the key properties of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate?
ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate has a molecular weight of 331.25 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclooctane-1-carboxylate is sourced from PubChem (CID 5470123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).