ethyl 3-bromo-2-methylpent-2-enoate

C8H13BrO2 — CID 123548221

IUPACethyl 3-bromo-2-methylpent-2-enoate
SMILESCCOC(=O)C(C)=C(Br)CC
InChIInChI=1S/C8H13BrO2/c1-4-7(9)6(3)8(10)11-5-2/h4-5H2,1-3H3
InChIKeySXJDEZZPBPTILU-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.63
Rot. Bonds3

About ethyl 3-bromo-2-methylpent-2-enoate

ethyl 3-bromo-2-methylpent-2-enoate (PubChem CID 123548221) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is ethyl 3-bromo-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-methylpent-2-enoate
PubChem CID123548221
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Nameethyl 3-bromo-2-methylpent-2-enoate
SMILESCCOC(=O)C(C)=C(Br)CC
InChIInChI=1S/C8H13BrO2/c1-4-7(9)6(3)8(10)11-5-2/h4-5H2,1-3H3
InChIKeySXJDEZZPBPTILU-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-methylpent-2-enoate?
The IUPAC name of ethyl 3-bromo-2-methylpent-2-enoate (CID 123548221) is ethyl 3-bromo-2-methylpent-2-enoate.
What is the SMILES notation for ethyl 3-bromo-2-methylpent-2-enoate?
The canonical SMILES for ethyl 3-bromo-2-methylpent-2-enoate is CCOC(=O)C(C)=C(Br)CC.
What is the InChIKey of ethyl 3-bromo-2-methylpent-2-enoate?
The InChIKey is SXJDEZZPBPTILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-4-7(9)6(3)8(10)11-5-2/h4-5H2,1-3H3.
What are the key properties of ethyl 3-bromo-2-methylpent-2-enoate?
ethyl 3-bromo-2-methylpent-2-enoate has a molecular weight of 221.09 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-methylpent-2-enoate is sourced from PubChem (CID 123548221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).