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

C11H14O4 — CID 142730227

IUPAC(2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1(C)CC2=C(CCCC2=O)O1
InChIInChI=1S/C11H14O4/c1-7(12)14-11(2)6-8-9(13)4-3-5-10(8)15-11/h3-6H2,1-2H3
InChIKeyFVBLUCZIKDCTDR-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.69
Rot. Bonds1

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

(2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate (PubChem CID 142730227) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate
PubChem CID142730227
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1(C)CC2=C(CCCC2=O)O1
InChIInChI=1S/C11H14O4/c1-7(12)14-11(2)6-8-9(13)4-3-5-10(8)15-11/h3-6H2,1-2H3
InChIKeyFVBLUCZIKDCTDR-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate?
The IUPAC name of (2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate (CID 142730227) is (2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate.
What is the SMILES notation for (2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate?
The canonical SMILES for (2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate is CC(=O)OC1(C)CC2=C(CCCC2=O)O1.
What is the InChIKey of (2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate?
The InChIKey is FVBLUCZIKDCTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(12)14-11(2)6-8-9(13)4-3-5-10(8)15-11/h3-6H2,1-2H3.
What are the key properties of (2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate?
(2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate has a molecular weight of 210.23 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-yl) acetate is sourced from PubChem (CID 142730227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).