ethyl (E)-2-(bromomethyl)pent-2-enoate

C8H13BrO2 — CID 23089526

IUPACethyl (E)-2-(bromomethyl)pent-2-enoate
SMILESCC/C=C(/CBr)C(=O)OCC
InChIInChI=1S/C8H13BrO2/c1-3-5-7(6-9)8(10)11-4-2/h5H,3-4,6H2,1-2H3/b7-5-
InChIKeyCFJSHOMODKHWMI-ALCCZGGFSA-N
MW221.09 g/mol
LogP2.28
Rot. Bonds4

About ethyl (E)-2-(bromomethyl)pent-2-enoate

ethyl (E)-2-(bromomethyl)pent-2-enoate (PubChem CID 23089526) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is ethyl (E)-2-(bromomethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(bromomethyl)pent-2-enoate
PubChem CID23089526
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Nameethyl (E)-2-(bromomethyl)pent-2-enoate
SMILESCC/C=C(/CBr)C(=O)OCC
InChIInChI=1S/C8H13BrO2/c1-3-5-7(6-9)8(10)11-4-2/h5H,3-4,6H2,1-2H3/b7-5-
InChIKeyCFJSHOMODKHWMI-ALCCZGGFSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-
CID 12550535
ethyl (2E)-4-bromo-3-methylbut-2-enoate
CID 11095793
Methyl (2E)-5-bromopent-2-enoate
CID 5773758
Ethyl (2E)-2-methyl-4-oxopent-2-enoate
CID 11182735
Ethyl 3-methyl-4-oxopent-2-enoate
CID 6393727
Ethyl (2E)-6-bromohex-2-enoate
CID 9991050
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
ethyl 2-methyl-2(Z)-pentenoate
CID 12886691
methyl (Z)-5-bromopent-2-enoate
CID 44126893
ethyl (2E)-2,4-dimethylpenta-2,4-dienoate
CID 101060189
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(bromomethyl)pent-2-enoate?
The IUPAC name of ethyl (E)-2-(bromomethyl)pent-2-enoate (CID 23089526) is ethyl (E)-2-(bromomethyl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-2-(bromomethyl)pent-2-enoate?
The canonical SMILES for ethyl (E)-2-(bromomethyl)pent-2-enoate is CC/C=C(/CBr)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(bromomethyl)pent-2-enoate?
The InChIKey is CFJSHOMODKHWMI-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-3-5-7(6-9)8(10)11-4-2/h5H,3-4,6H2,1-2H3/b7-5-.
What are the key properties of ethyl (E)-2-(bromomethyl)pent-2-enoate?
ethyl (E)-2-(bromomethyl)pent-2-enoate has a molecular weight of 221.09 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(bromomethyl)pent-2-enoate is sourced from PubChem (CID 23089526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).