propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate

C12H14O5 — CID 101085402

IUPACpropan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate
SMILESCC(C)OC(=O)C1=C2OC(=O)C(O)=C2CCC1
InChIInChI=1S/C12H14O5/c1-6(2)16-11(14)8-5-3-4-7-9(13)12(15)17-10(7)8/h6,13H,3-5H2,1-2H3
InChIKeyGKQPJKMTIAJSEH-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.74
Rot. Bonds2

About propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate

propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate (PubChem CID 101085402) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate
PubChem CID101085402
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namepropan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate
SMILESCC(C)OC(=O)C1=C2OC(=O)C(O)=C2CCC1
InChIInChI=1S/C12H14O5/c1-6(2)16-11(14)8-5-3-4-7-9(13)12(15)17-10(7)8/h6,13H,3-5H2,1-2H3
InChIKeyGKQPJKMTIAJSEH-UHFFFAOYSA-N
XLogP1.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate
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propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
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propan-2-yl 5-methylfuran-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate?
The IUPAC name of propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate (CID 101085402) is propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate.
What is the SMILES notation for propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate?
The canonical SMILES for propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate is CC(C)OC(=O)C1=C2OC(=O)C(O)=C2CCC1.
What is the InChIKey of propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate?
The InChIKey is GKQPJKMTIAJSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-6(2)16-11(14)8-5-3-4-7-9(13)12(15)17-10(7)8/h6,13H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate?
propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-hydroxy-2-oxo-5,6-dihydro-4H-1-benzofuran-7-carboxylate is sourced from PubChem (CID 101085402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).