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

C13H18O4 — CID 14085766

IUPAC(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1(C)CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C13H18O4/c1-8(14)16-13(4)5-9-10(15)6-12(2,3)7-11(9)17-13/h5-7H2,1-4H3
InChIKeyLOYFFCNYGLIWBR-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.33
Rot. Bonds1

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

(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate (PubChem CID 14085766) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate.

Molecular Properties

Compound Name(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate
PubChem CID14085766
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1(C)CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C13H18O4/c1-8(14)16-13(4)5-9-10(15)6-12(2,3)7-11(9)17-13/h5-7H2,1-4H3
InChIKeyLOYFFCNYGLIWBR-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate?
The IUPAC name of (2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate (CID 14085766) is (2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate.
What is the SMILES notation for (2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate?
The canonical SMILES for (2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate is CC(=O)OC1(C)CC2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of (2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate?
The InChIKey is LOYFFCNYGLIWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(14)16-13(4)5-9-10(15)6-12(2,3)7-11(9)17-13/h5-7H2,1-4H3.
What are the key properties of (2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate?
(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate has a molecular weight of 238.28 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate is sourced from PubChem (CID 14085766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).