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

C13H18O4 — CID 142730225

IUPAC(4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1CC2=C(CC(C(C)C)CC2=O)O1
InChIInChI=1S/C13H18O4/c1-7(2)9-4-11(15)10-6-13(16-8(3)14)17-12(10)5-9/h7,9,13H,4-6H2,1-3H3
InChIKeyWHMDYRIEXJXDQP-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.19
Rot. Bonds2

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

(4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate (PubChem CID 142730225) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate.

Molecular Properties

Compound Name(4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
PubChem CID142730225
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1CC2=C(CC(C(C)C)CC2=O)O1
InChIInChI=1S/C13H18O4/c1-7(2)9-4-11(15)10-6-13(16-8(3)14)17-12(10)5-9/h7,9,13H,4-6H2,1-3H3
InChIKeyWHMDYRIEXJXDQP-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
The IUPAC name of (4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate (CID 142730225) is (4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate.
What is the SMILES notation for (4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
The canonical SMILES for (4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate is CC(=O)OC1CC2=C(CC(C(C)C)CC2=O)O1.
What is the InChIKey of (4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
The InChIKey is WHMDYRIEXJXDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-7(2)9-4-11(15)10-6-13(16-8(3)14)17-12(10)5-9/h7,9,13H,4-6H2,1-3H3.
What are the key properties of (4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
(4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate has a molecular weight of 238.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate is sourced from PubChem (CID 142730225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).