propyl 4-bromo-2-methylbut-2-enoate

C8H13BrO2 — CID 173164924

IUPACpropyl 4-bromo-2-methylbut-2-enoate
SMILESCCCOC(=O)C(C)=CCBr
InChIInChI=1S/C8H13BrO2/c1-3-6-11-8(10)7(2)4-5-9/h4H,3,5-6H2,1-2H3
InChIKeyAAHOAPJWCUATEP-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.28
Rot. Bonds4

About propyl 4-bromo-2-methylbut-2-enoate

propyl 4-bromo-2-methylbut-2-enoate (PubChem CID 173164924) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is propyl 4-bromo-2-methylbut-2-enoate.

Molecular Properties

Compound Namepropyl 4-bromo-2-methylbut-2-enoate
PubChem CID173164924
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Namepropyl 4-bromo-2-methylbut-2-enoate
SMILESCCCOC(=O)C(C)=CCBr
InChIInChI=1S/C8H13BrO2/c1-3-6-11-8(10)7(2)4-5-9/h4H,3,5-6H2,1-2H3
InChIKeyAAHOAPJWCUATEP-UHFFFAOYSA-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 (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
propyl (E)-2-methylhept-2-enoate
CID 13122849
propyl 2-methyltridec-2-enoate
CID 174821186
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate
CID 142728117
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936

Frequently Asked Questions

What is the IUPAC name of propyl 4-bromo-2-methylbut-2-enoate?
The IUPAC name of propyl 4-bromo-2-methylbut-2-enoate (CID 173164924) is propyl 4-bromo-2-methylbut-2-enoate.
What is the SMILES notation for propyl 4-bromo-2-methylbut-2-enoate?
The canonical SMILES for propyl 4-bromo-2-methylbut-2-enoate is CCCOC(=O)C(C)=CCBr.
What is the InChIKey of propyl 4-bromo-2-methylbut-2-enoate?
The InChIKey is AAHOAPJWCUATEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-3-6-11-8(10)7(2)4-5-9/h4H,3,5-6H2,1-2H3.
What are the key properties of propyl 4-bromo-2-methylbut-2-enoate?
propyl 4-bromo-2-methylbut-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 propyl 4-bromo-2-methylbut-2-enoate is sourced from PubChem (CID 173164924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).