tert-butyl (E)-8-bromo-7-oxooct-2-enoate

C12H19BrO3 — CID 11737862

IUPACtert-butyl (E)-8-bromo-7-oxooct-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCC(=O)CBr
InChIInChI=1S/C12H19BrO3/c1-12(2,3)16-11(15)8-6-4-5-7-10(14)9-13/h6,8H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyVTYLZGKZUADUDV-SOFGYWHQSA-N
MW291.19 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl (E)-8-bromo-7-oxooct-2-enoate

tert-butyl (E)-8-bromo-7-oxooct-2-enoate (PubChem CID 11737862) has the molecular formula C12H19BrO3 and a molecular weight of 291.19 g/mol. Its IUPAC name is tert-butyl (E)-8-bromo-7-oxooct-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-8-bromo-7-oxooct-2-enoate
PubChem CID11737862
Molecular FormulaC12H19BrO3
Molecular Weight291.19 g/mol
Exact Mass290.05
IUPAC Nametert-butyl (E)-8-bromo-7-oxooct-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCC(=O)CBr
InChIInChI=1S/C12H19BrO3/c1-12(2,3)16-11(15)8-6-4-5-7-10(14)9-13/h6,8H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyVTYLZGKZUADUDV-SOFGYWHQSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.02
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-7-bromohept-2-enoate
CID 10539459
tert-butyl (E)-6-bromohex-2-enoate
CID 10879487
tert-butyl (E)-7-oxooct-2-enoate
CID 11842764
methyl (E)-7-bromo-6-oxohept-2-enoate
CID 11842766
methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate
CID 11842770
ethyl (E)-10-bromo-9-oxodec-2-enoate
CID 11842771
Kuzbmwhowowbnp-gqctyliasa-
CID 15519363
ethyl (E)-8-bromo-7-oxooct-2-enoate
CID 15519364
Kuzbmwhowowbnp-xqrvvysfsa-
CID 50936978
tert-butyl (E)-2-(2-bromoacetyl)oct-2-enoate
CID 22451416
Tert-butyl 2-(2-bromoacetyl)oct-2-enoate
CID 53682456
Tert-butyl 2-(2-bromoacetyl)hept-2-enoate
CID 54036228

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-8-bromo-7-oxooct-2-enoate?
The IUPAC name of tert-butyl (E)-8-bromo-7-oxooct-2-enoate (CID 11737862) is tert-butyl (E)-8-bromo-7-oxooct-2-enoate.
What is the SMILES notation for tert-butyl (E)-8-bromo-7-oxooct-2-enoate?
The canonical SMILES for tert-butyl (E)-8-bromo-7-oxooct-2-enoate is CC(C)(C)OC(=O)/C=C/CCCC(=O)CBr.
What is the InChIKey of tert-butyl (E)-8-bromo-7-oxooct-2-enoate?
The InChIKey is VTYLZGKZUADUDV-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H19BrO3/c1-12(2,3)16-11(15)8-6-4-5-7-10(14)9-13/h6,8H,4-5,7,9H2,1-3H3/b8-6+.
What are the key properties of tert-butyl (E)-8-bromo-7-oxooct-2-enoate?
tert-butyl (E)-8-bromo-7-oxooct-2-enoate has a molecular weight of 291.19 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-8-bromo-7-oxooct-2-enoate is sourced from PubChem (CID 11737862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).