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

C12H16O4 — CID 15688987

IUPAC(3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate
SMILESCC(=O)OC12CC(C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C12H16O4/c1-7-4-5-10-8(2)11(14)16-12(10,6-7)15-9(3)13/h7H,4-6H2,1-3H3
InChIKeyZNLYCZQVVWGFFC-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.94
Rot. Bonds1

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

(3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate (PubChem CID 15688987) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate.

Molecular Properties

Compound Name(3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate
PubChem CID15688987
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate
SMILESCC(=O)OC12CC(C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C12H16O4/c1-7-4-5-10-8(2)11(14)16-12(10,6-7)15-9(3)13/h7H,4-6H2,1-3H3
InChIKeyZNLYCZQVVWGFFC-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate?
The IUPAC name of (3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate (CID 15688987) is (3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate.
What is the SMILES notation for (3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate?
The canonical SMILES for (3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate is CC(=O)OC12CC(C)CCC1=C(C)C(=O)O2.
What is the InChIKey of (3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate?
The InChIKey is ZNLYCZQVVWGFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-4-5-10-8(2)11(14)16-12(10,6-7)15-9(3)13/h7H,4-6H2,1-3H3.
What are the key properties of (3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate?
(3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate is sourced from PubChem (CID 15688987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).