tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate

C16H18O4 — CID 10849916

IUPACtert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate
SMILESCC(=O)c1cc2cccc(CC(=O)OC(C)(C)C)c2o1
InChIInChI=1S/C16H18O4/c1-10(17)13-8-11-6-5-7-12(15(11)19-13)9-14(18)20-16(2,3)4/h5-8H,9H2,1-4H3
InChIKeyZSSVRVVVIGNYOO-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate

tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate (PubChem CID 10849916) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate
PubChem CID10849916
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nametert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate
SMILESCC(=O)c1cc2cccc(CC(=O)OC(C)(C)C)c2o1
InChIInChI=1S/C16H18O4/c1-10(17)13-8-11-6-5-7-12(15(11)19-13)9-14(18)20-16(2,3)4/h5-8H,9H2,1-4H3
InChIKeyZSSVRVVVIGNYOO-UHFFFAOYSA-N
XLogP3.52
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate?
The IUPAC name of tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate (CID 10849916) is tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate is CC(=O)c1cc2cccc(CC(=O)OC(C)(C)C)c2o1.
What is the InChIKey of tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate?
The InChIKey is ZSSVRVVVIGNYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-10(17)13-8-11-6-5-7-12(15(11)19-13)9-14(18)20-16(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate?
tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate has a molecular weight of 274.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate is sourced from PubChem (CID 10849916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).