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

C12H17BrO3 — CID 5470122

IUPACethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C\CBr)CCCC1=O
InChIInChI=1S/C12H17BrO3/c1-2-16-11(15)12(7-3-4-9-13)8-5-6-10(12)14/h3-4H,2,5-9H2,1H3/b4-3-
InChIKeyYWSQFPBTYASBPB-ARJAWSKDSA-N
MW289.17 g/mol
LogP2.63
Rot. Bonds5

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

ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 5470122) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID5470122
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Nameethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C/C=C\CBr)CCCC1=O
InChIInChI=1S/C12H17BrO3/c1-2-16-11(15)12(7-3-4-9-13)8-5-6-10(12)14/h3-4H,2,5-9H2,1H3/b4-3-
InChIKeyYWSQFPBTYASBPB-ARJAWSKDSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate (CID 5470122) is ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(C/C=C\CBr)CCCC1=O.
What is the InChIKey of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is YWSQFPBTYASBPB-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-2-16-11(15)12(7-3-4-9-13)8-5-6-10(12)14/h3-4H,2,5-9H2,1H3/b4-3-.
What are the key properties of ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 289.17 g/mol, XLogP of 2.63, 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-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 5470122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).