[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate

C16H18O5 — CID 68949362

IUPAC[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate
SMILESCOc1ccc2oc(C(=O)C(C)(C)C)c(OC(C)=O)c2c1
InChIInChI=1S/C16H18O5/c1-9(17)20-13-11-8-10(19-5)6-7-12(11)21-14(13)15(18)16(2,3)4/h6-8H,1-5H3
InChIKeyQXRXFCRUTLUJFQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.60
Rot. Bonds3

About [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate

[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate (PubChem CID 68949362) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate
PubChem CID68949362
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate
SMILESCOc1ccc2oc(C(=O)C(C)(C)C)c(OC(C)=O)c2c1
InChIInChI=1S/C16H18O5/c1-9(17)20-13-11-8-10(19-5)6-7-12(11)21-14(13)15(18)16(2,3)4/h6-8H,1-5H3
InChIKeyQXRXFCRUTLUJFQ-UHFFFAOYSA-N
XLogP3.60
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate?
The IUPAC name of [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate (CID 68949362) is [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate?
The canonical SMILES for [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate is COc1ccc2oc(C(=O)C(C)(C)C)c(OC(C)=O)c2c1.
What is the InChIKey of [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate?
The InChIKey is QXRXFCRUTLUJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-9(17)20-13-11-8-10(19-5)6-7-12(11)21-14(13)15(18)16(2,3)4/h6-8H,1-5H3.
What are the key properties of [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate?
[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate has a molecular weight of 290.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 68949362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).