ethyl 2-acetyl-4-bromopent-4-enoate

C9H13BrO3 — CID 11368670

IUPACethyl 2-acetyl-4-bromopent-4-enoate
SMILESC=C(Br)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C9H13BrO3/c1-4-13-9(12)8(7(3)11)5-6(2)10/h8H,2,4-5H2,1,3H3
InChIKeyCYYLUUALIACINA-UHFFFAOYSA-N
MW249.10 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2-acetyl-4-bromopent-4-enoate

ethyl 2-acetyl-4-bromopent-4-enoate (PubChem CID 11368670) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is ethyl 2-acetyl-4-bromopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-bromopent-4-enoate
PubChem CID11368670
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Nameethyl 2-acetyl-4-bromopent-4-enoate
SMILESC=C(Br)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C9H13BrO3/c1-4-13-9(12)8(7(3)11)5-6(2)10/h8H,2,4-5H2,1,3H3
InChIKeyCYYLUUALIACINA-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-bromopent-4-enoate?
The IUPAC name of ethyl 2-acetyl-4-bromopent-4-enoate (CID 11368670) is ethyl 2-acetyl-4-bromopent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-4-bromopent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-4-bromopent-4-enoate is C=C(Br)CC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-4-bromopent-4-enoate?
The InChIKey is CYYLUUALIACINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-4-13-9(12)8(7(3)11)5-6(2)10/h8H,2,4-5H2,1,3H3.
What are the key properties of ethyl 2-acetyl-4-bromopent-4-enoate?
ethyl 2-acetyl-4-bromopent-4-enoate has a molecular weight of 249.10 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-bromopent-4-enoate is sourced from PubChem (CID 11368670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).