tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate

C11H17BrO3 — CID 22451359

IUPACtert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate
SMILESCC/C=C(/C(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17BrO3/c1-5-6-8(9(13)7-12)10(14)15-11(2,3)4/h6H,5,7H2,1-4H3/b8-6-
InChIKeyMETIEJLARXRZGJ-VURMDHGXSA-N
MW277.16 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate

tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate (PubChem CID 22451359) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate
PubChem CID22451359
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Nametert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate
SMILESCC/C=C(/C(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17BrO3/c1-5-6-8(9(13)7-12)10(14)15-11(2,3)4/h6H,5,7H2,1-4H3/b8-6-
InChIKeyMETIEJLARXRZGJ-VURMDHGXSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.63
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate?
The IUPAC name of tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate (CID 22451359) is tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate is CC/C=C(/C(=O)CBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate?
The InChIKey is METIEJLARXRZGJ-VURMDHGXSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-5-6-8(9(13)7-12)10(14)15-11(2,3)4/h6H,5,7H2,1-4H3/b8-6-.
What are the key properties of tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate?
tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate has a molecular weight of 277.16 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate is sourced from PubChem (CID 22451359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).