ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate

C11H17BrO3 — CID 157378245

IUPACethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
SMILESC=CCC(CCBr)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H17BrO3/c1-4-6-11(7-8-12,9(3)13)10(14)15-5-2/h4H,1,5-8H2,2-3H3
InChIKeyNGKBRTAIXHNEPC-UHFFFAOYSA-N
MW277.16 g/mol
LogP2.49
Rot. Bonds7

About ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate

ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate (PubChem CID 157378245) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
PubChem CID157378245
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Nameethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
SMILESC=CCC(CCBr)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H17BrO3/c1-4-6-11(7-8-12,9(3)13)10(14)15-5-2/h4H,1,5-8H2,2-3H3
InChIKeyNGKBRTAIXHNEPC-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.49
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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Related Compounds

ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione
CID 14140204
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride
CID 21204581
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
CID 101422254
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate?
The IUPAC name of ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate (CID 157378245) is ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate is C=CCC(CCBr)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate?
The InChIKey is NGKBRTAIXHNEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-4-6-11(7-8-12,9(3)13)10(14)15-5-2/h4H,1,5-8H2,2-3H3.
What are the key properties of ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate?
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate has a molecular weight of 277.16 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate is sourced from PubChem (CID 157378245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).