(6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate

C11H14O4 — CID 142730230

IUPAC(6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1CC2=C(CC(C)CC2=O)O1
InChIInChI=1S/C11H14O4/c1-6-3-9(13)8-5-11(14-7(2)12)15-10(8)4-6/h6,11H,3-5H2,1-2H3
InChIKeyWFFPDSWBGAHLSS-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.55
Rot. Bonds1

About (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate

(6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate (PubChem CID 142730230) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate.

Molecular Properties

Compound Name(6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
PubChem CID142730230
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1CC2=C(CC(C)CC2=O)O1
InChIInChI=1S/C11H14O4/c1-6-3-9(13)8-5-11(14-7(2)12)15-10(8)4-6/h6,11H,3-5H2,1-2H3
InChIKeyWFFPDSWBGAHLSS-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
The IUPAC name of (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate (CID 142730230) is (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate.
What is the SMILES notation for (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
The canonical SMILES for (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate is CC(=O)OC1CC2=C(CC(C)CC2=O)O1.
What is the InChIKey of (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
The InChIKey is WFFPDSWBGAHLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-6-3-9(13)8-5-11(14-7(2)12)15-10(8)4-6/h6,11H,3-5H2,1-2H3.
What are the key properties of (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
(6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate has a molecular weight of 210.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate is sourced from PubChem (CID 142730230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).