tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate

C12H18BrClO3 — CID 174270791

IUPACtert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate
SMILESCC(Cl)[C@](C)(Br)/C=C/C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18BrClO3/c1-8(14)12(5,13)7-6-9(15)10(16)17-11(2,3)4/h6-8H,1-5H3/b7-6+/t8?,12-/m1/s1
InChIKeyOHYKQYLTSVFAMI-UPHFVGOQSA-N
MW325.63 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate

tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate (PubChem CID 174270791) has the molecular formula C12H18BrClO3 and a molecular weight of 325.63 g/mol. Its IUPAC name is tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate
PubChem CID174270791
Molecular FormulaC12H18BrClO3
Molecular Weight325.63 g/mol
Exact Mass324.01
IUPAC Nametert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate
SMILESCC(Cl)[C@](C)(Br)/C=C/C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18BrClO3/c1-8(14)12(5,13)7-6-9(15)10(16)17-11(2,3)4/h6-8H,1-5H3/b7-6+/t8?,12-/m1/s1
InChIKeyOHYKQYLTSVFAMI-UPHFVGOQSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.63
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate
CID 71518628
tert-butyl (E)-4-ethoxy-2-oxobut-3-enoate
CID 167733695
tert-butyl 3-bromo-2-oxobutanoate
CID 23470149
tert-butyl 2-bromobut-2-enoate
CID 86092926
ditert-butyl oxalate;hydrazine
CID 88669499
tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
CID 54388748
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl 2-(4-bromophenyl)but-2-enoate
CID 174602694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate?
The IUPAC name of tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate (CID 174270791) is tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate.
What is the SMILES notation for tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate?
The canonical SMILES for tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate is CC(Cl)[C@](C)(Br)/C=C/C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate?
The InChIKey is OHYKQYLTSVFAMI-UPHFVGOQSA-N. The full InChI is InChI=1S/C12H18BrClO3/c1-8(14)12(5,13)7-6-9(15)10(16)17-11(2,3)4/h6-8H,1-5H3/b7-6+/t8?,12-/m1/s1.
What are the key properties of tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate?
tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate has a molecular weight of 325.63 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,5R)-5-bromo-6-chloro-5-methyl-2-oxohept-3-enoate is sourced from PubChem (CID 174270791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).