5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one

C13H14O4 — CID 163004880

IUPAC5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
SMILESCC(C)=CCOc1cc(O)cc2c1C(=O)OC2
InChIInChI=1S/C13H14O4/c1-8(2)3-4-16-11-6-10(14)5-9-7-17-13(15)12(9)11/h3,5-6,14H,4,7H2,1-2H3
InChIKeyAUTFGZZXDKYHLC-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.41
Rot. Bonds3

About 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one

5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one (PubChem CID 163004880) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
PubChem CID163004880
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
SMILESCC(C)=CCOc1cc(O)cc2c1C(=O)OC2
InChIInChI=1S/C13H14O4/c1-8(2)3-4-16-11-6-10(14)5-9-7-17-13(15)12(9)11/h3,5-6,14H,4,7H2,1-2H3
InChIKeyAUTFGZZXDKYHLC-UHFFFAOYSA-N
XLogP2.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one?
The IUPAC name of 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one (CID 163004880) is 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one is CC(C)=CCOc1cc(O)cc2c1C(=O)OC2.
What is the InChIKey of 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one?
The InChIKey is AUTFGZZXDKYHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(2)3-4-16-11-6-10(14)5-9-7-17-13(15)12(9)11/h3,5-6,14H,4,7H2,1-2H3.
What are the key properties of 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one?
5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one has a molecular weight of 234.25 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 163004880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).