tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate

C14H14O4 — CID 15669798

IUPACtert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1\OC(=O)c2ccccc21
InChIInChI=1S/C14H14O4/c1-14(2,3)18-12(15)8-11-9-6-4-5-7-10(9)13(16)17-11/h4-8H,1-3H3/b11-8-
InChIKeyJRUOIQFTWZPMBM-FLIBITNWSA-N
MW246.26 g/mol
LogP2.54
Rot. Bonds1

About tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate

tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate (PubChem CID 15669798) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
PubChem CID15669798
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Nametert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1\OC(=O)c2ccccc21
InChIInChI=1S/C14H14O4/c1-14(2,3)18-12(15)8-11-9-6-4-5-7-10(9)13(16)17-11/h4-8H,1-3H3/b11-8-
InChIKeyJRUOIQFTWZPMBM-FLIBITNWSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate?
The IUPAC name of tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate (CID 15669798) is tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate.
What is the SMILES notation for tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate?
The canonical SMILES for tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate is CC(C)(C)OC(=O)/C=C1\OC(=O)c2ccccc21.
What is the InChIKey of tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate?
The InChIKey is JRUOIQFTWZPMBM-FLIBITNWSA-N. The full InChI is InChI=1S/C14H14O4/c1-14(2,3)18-12(15)8-11-9-6-4-5-7-10(9)13(16)17-11/h4-8H,1-3H3/b11-8-.
What are the key properties of tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate?
tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate has a molecular weight of 246.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate is sourced from PubChem (CID 15669798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).