tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate

C14H23BrO3 — CID 22451416

IUPACtert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate
SMILESCCCCC/C=C(\C(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23BrO3/c1-5-6-7-8-9-11(12(16)10-15)13(17)18-14(2,3)4/h9H,5-8,10H2,1-4H3/b11-9+
InChIKeyBHOLIKZKQITEON-PKNBQFBNSA-N
MW319.24 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate

tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate (PubChem CID 22451416) has the molecular formula C14H23BrO3 and a molecular weight of 319.24 g/mol. Its IUPAC name is tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate
PubChem CID22451416
Molecular FormulaC14H23BrO3
Molecular Weight319.24 g/mol
Exact Mass318.08
IUPAC Nametert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate
SMILESCCCCC/C=C(\C(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23BrO3/c1-5-6-7-8-9-11(12(16)10-15)13(17)18-14(2,3)4/h9H,5-8,10H2,1-4H3/b11-9+
InChIKeyBHOLIKZKQITEON-PKNBQFBNSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

Ethyl 2-(2-bromoacetyl)pent-2-enoate
CID 54454296
ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate
CID 134890238
tert-butyl (E)-8-bromo-7-oxooct-2-enoate
CID 11737862
ethyl (E)-8-bromo-2-methyl-7-oxooct-2-enoate
CID 11842769
methyl (Z)-2-(2-bromoacetyl)but-2-enoate
CID 10130692
Cefcapene Impurity 48
CID 11183927
ethyl (2Z)-4-bromo-2-ethylidene-3-oxopentanoate
CID 13922709
ethyl (E)-2-(2-bromoacetyl)hex-2-enoate
CID 22451355
tert-butyl (Z)-2-(2-bromoacetyl)pent-2-enoate
CID 22451359
methyl (E)-2-(2-bromoacetyl)oct-2-enoate
CID 22451368
propyl (E)-2-(2-bromoacetyl)hex-2-enoate
CID 22451387
pentyl (E)-2-(2-bromoacetyl)hex-2-enoate
CID 22451401

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate?
The IUPAC name of tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate (CID 22451416) is tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate?
The canonical SMILES for tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate is CCCCC/C=C(\C(=O)CBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate?
The InChIKey is BHOLIKZKQITEON-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H23BrO3/c1-5-6-7-8-9-11(12(16)10-15)13(17)18-14(2,3)4/h9H,5-8,10H2,1-4H3/b11-9+.
What are the key properties of tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate?
tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate has a molecular weight of 319.24 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate is sourced from PubChem (CID 22451416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).