3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one

C12H12O3 — CID 141245869

IUPAC3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one
SMILESCCC=CC1OC(=O)c2c(O)cccc21
InChIInChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h3-7,10,13H,2H2,1H3
InChIKeyJOLXHKILBAIKFB-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.57
Rot. Bonds2

About 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one

3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one (PubChem CID 141245869) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one
PubChem CID141245869
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one
SMILESCCC=CC1OC(=O)c2c(O)cccc21
InChIInChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h3-7,10,13H,2H2,1H3
InChIKeyJOLXHKILBAIKFB-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one (CID 141245869) is 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one is CCC=CC1OC(=O)c2c(O)cccc21.
What is the InChIKey of 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one?
The InChIKey is JOLXHKILBAIKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h3-7,10,13H,2H2,1H3.
What are the key properties of 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one?
3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one has a molecular weight of 204.22 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 141245869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).