tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate

C15H16O4 — CID 141488380

IUPACtert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCc1cccc2c1C(=O)O/C2=C/C(=O)OC(C)(C)C
InChIInChI=1S/C15H16O4/c1-9-6-5-7-10-11(18-14(17)13(9)10)8-12(16)19-15(2,3)4/h5-8H,1-4H3/b11-8+
InChIKeyDZKAVGWAFFZEEX-DHZHZOJOSA-N
MW260.29 g/mol
LogP2.85
Rot. Bonds1

About tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate

tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate (PubChem CID 141488380) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
PubChem CID141488380
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nametert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCc1cccc2c1C(=O)O/C2=C/C(=O)OC(C)(C)C
InChIInChI=1S/C15H16O4/c1-9-6-5-7-10-11(18-14(17)13(9)10)8-12(16)19-15(2,3)4/h5-8H,1-4H3/b11-8+
InChIKeyDZKAVGWAFFZEEX-DHZHZOJOSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.85
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 (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate?
The IUPAC name of tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate (CID 141488380) is tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate.
What is the SMILES notation for tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate?
The canonical SMILES for tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate is Cc1cccc2c1C(=O)O/C2=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate?
The InChIKey is DZKAVGWAFFZEEX-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H16O4/c1-9-6-5-7-10-11(18-14(17)13(9)10)8-12(16)19-15(2,3)4/h5-8H,1-4H3/b11-8+.
What are the key properties of tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate?
tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate has a molecular weight of 260.29 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(4-methyl-3-oxo-2-benzofuran-1-ylidene)acetate is sourced from PubChem (CID 141488380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).