methyl 4-bromopent-2-enoate

C6H9BrO2 — CID 54128087

IUPACmethyl 4-bromopent-2-enoate
SMILESCOC(=O)C=CC(C)Br
InChIInChI=1S/C6H9BrO2/c1-5(7)3-4-6(8)9-2/h3-5H,1-2H3
InChIKeyNSJYALNSMYWWIY-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.50
Rot. Bonds2

About methyl 4-bromopent-2-enoate

methyl 4-bromopent-2-enoate (PubChem CID 54128087) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is methyl 4-bromopent-2-enoate.

Molecular Properties

Compound Namemethyl 4-bromopent-2-enoate
PubChem CID54128087
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Namemethyl 4-bromopent-2-enoate
SMILESCOC(=O)C=CC(C)Br
InChIInChI=1S/C6H9BrO2/c1-5(7)3-4-6(8)9-2/h3-5H,1-2H3
InChIKeyNSJYALNSMYWWIY-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.50
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

methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
CID 177392649
CID 160615105
CID 160615105
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
CID 5458230
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate
CID 71358367
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (Z)-4-bromo-3-methoxypent-2-enoate
CID 23514441

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromopent-2-enoate?
The IUPAC name of methyl 4-bromopent-2-enoate (CID 54128087) is methyl 4-bromopent-2-enoate.
What is the SMILES notation for methyl 4-bromopent-2-enoate?
The canonical SMILES for methyl 4-bromopent-2-enoate is COC(=O)C=CC(C)Br.
What is the InChIKey of methyl 4-bromopent-2-enoate?
The InChIKey is NSJYALNSMYWWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-5(7)3-4-6(8)9-2/h3-5H,1-2H3.
What are the key properties of methyl 4-bromopent-2-enoate?
methyl 4-bromopent-2-enoate has a molecular weight of 193.04 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromopent-2-enoate is sourced from PubChem (CID 54128087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).