ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate

C11H17BrO3 — CID 57338876

IUPACethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
SMILESCCOC(=O)/C(CCC(=O)CC)=C(/C)Br
InChIInChI=1S/C11H17BrO3/c1-4-9(13)6-7-10(8(3)12)11(14)15-5-2/h4-7H2,1-3H3/b10-8-
InChIKeyXFVZPIBJAIHCSA-NTMALXAHSA-N
MW277.16 g/mol
LogP2.98
Rot. Bonds6

About ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate

ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate (PubChem CID 57338876) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
PubChem CID57338876
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Nameethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
SMILESCCOC(=O)/C(CCC(=O)CC)=C(/C)Br
InChIInChI=1S/C11H17BrO3/c1-4-9(13)6-7-10(8(3)12)11(14)15-5-2/h4-7H2,1-3H3/b10-8-
InChIKeyXFVZPIBJAIHCSA-NTMALXAHSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-bromocyclohexen-1-carboxylate
CID 18357943
Methyl 2-methyl-3-oxocyclopent-1-ene-1-carboxylate
CID 227457
Methyl 2-methyl-5-oxocycloheptene-1-carboxylate
CID 11830056
Ethyl 3-(2-((2-bromoallyl)oxy)-6-oxocyclohex-1-en-1-yl)propanoate
CID 71514123
Ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate
CID 121001322
methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
CID 134965259
Ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate
CID 135041858
Ethyl 2-methyl-4-oxocyclohex-1-enecarboxylate
CID 5003217
methyl (1Z)-2-bromocycloundecene-1-carboxylate
CID 12670604
3-Methyl-4-(3-oxopentyl)furan-2,5-dione
CID 13568574
Methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
CID 14463840
Ethyl 2-(3-ethoxy-3-oxopropyl)-3-oxocyclohexene-1-carboxylate
CID 85864416

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate?
The IUPAC name of ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate (CID 57338876) is ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate.
What is the SMILES notation for ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate?
The canonical SMILES for ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate is CCOC(=O)/C(CCC(=O)CC)=C(/C)Br.
What is the InChIKey of ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate?
The InChIKey is XFVZPIBJAIHCSA-NTMALXAHSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-4-9(13)6-7-10(8(3)12)11(14)15-5-2/h4-7H2,1-3H3/b10-8-.
What are the key properties of ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate?
ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate has a molecular weight of 277.16 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate is sourced from PubChem (CID 57338876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).