tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate

C15H17IO3 — CID 71605230

IUPACtert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C\c1cccc(I)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H17IO3/c1-10(17)13(14(18)19-15(2,3)4)9-11-6-5-7-12(16)8-11/h5-9H,1-4H3/b13-9+
InChIKeyRWGSZMFYLHVIOL-UKTHLTGXSA-N
MW372.20 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate

tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate (PubChem CID 71605230) has the molecular formula C15H17IO3 and a molecular weight of 372.20 g/mol. Its IUPAC name is tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
PubChem CID71605230
Molecular FormulaC15H17IO3
Molecular Weight372.20 g/mol
Exact Mass372.02
IUPAC Nametert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C\c1cccc(I)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H17IO3/c1-10(17)13(14(18)19-15(2,3)4)9-11-6-5-7-12(16)8-11/h5-9H,1-4H3/b13-9+
InChIKeyRWGSZMFYLHVIOL-UKTHLTGXSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate (CID 71605230) is tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate is CC(=O)/C(=C\c1cccc(I)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate?
The InChIKey is RWGSZMFYLHVIOL-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H17IO3/c1-10(17)13(14(18)19-15(2,3)4)9-11-6-5-7-12(16)8-11/h5-9H,1-4H3/b13-9+.
What are the key properties of tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate?
tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate has a molecular weight of 372.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 71605230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).