(3,5-dimethyl-1-benzofuran-4-yl) acetate

C12H12O3 — CID 121007972

IUPAC(3,5-dimethyl-1-benzofuran-4-yl) acetate
SMILESCC(=O)Oc1c(C)ccc2occ(C)c12
InChIInChI=1S/C12H12O3/c1-7-4-5-10-11(8(2)6-14-10)12(7)15-9(3)13/h4-6H,1-3H3
InChIKeyATJFGEFMHODYFA-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.97
Rot. Bonds1

About (3,5-dimethyl-1-benzofuran-4-yl) acetate

(3,5-dimethyl-1-benzofuran-4-yl) acetate (PubChem CID 121007972) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (3,5-dimethyl-1-benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(3,5-dimethyl-1-benzofuran-4-yl) acetate
PubChem CID121007972
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(3,5-dimethyl-1-benzofuran-4-yl) acetate
SMILESCC(=O)Oc1c(C)ccc2occ(C)c12
InChIInChI=1S/C12H12O3/c1-7-4-5-10-11(8(2)6-14-10)12(7)15-9(3)13/h4-6H,1-3H3
InChIKeyATJFGEFMHODYFA-UHFFFAOYSA-N
XLogP2.97
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-benzofuran-4-yl) acetate?
The IUPAC name of (3,5-dimethyl-1-benzofuran-4-yl) acetate (CID 121007972) is (3,5-dimethyl-1-benzofuran-4-yl) acetate.
What is the SMILES notation for (3,5-dimethyl-1-benzofuran-4-yl) acetate?
The canonical SMILES for (3,5-dimethyl-1-benzofuran-4-yl) acetate is CC(=O)Oc1c(C)ccc2occ(C)c12.
What is the InChIKey of (3,5-dimethyl-1-benzofuran-4-yl) acetate?
The InChIKey is ATJFGEFMHODYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-4-5-10-11(8(2)6-14-10)12(7)15-9(3)13/h4-6H,1-3H3.
What are the key properties of (3,5-dimethyl-1-benzofuran-4-yl) acetate?
(3,5-dimethyl-1-benzofuran-4-yl) acetate has a molecular weight of 204.22 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-benzofuran-4-yl) acetate is sourced from PubChem (CID 121007972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).