7-(4-hydroxybutyl)-3H-2-benzofuran-1-one

C12H14O3 — CID 141399667

IUPAC7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cccc(CCCCO)c21
InChIInChI=1S/C12H14O3/c13-7-2-1-4-9-5-3-6-10-8-15-12(14)11(9)10/h3,5-6,13H,1-2,4,7-8H2
InChIKeyCZORJMUKOGAILS-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.67
Rot. Bonds4

About 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one

7-(4-hydroxybutyl)-3H-2-benzofuran-1-one (PubChem CID 141399667) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
PubChem CID141399667
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cccc(CCCCO)c21
InChIInChI=1S/C12H14O3/c13-7-2-1-4-9-5-3-6-10-8-15-12(14)11(9)10/h3,5-6,13H,1-2,4,7-8H2
InChIKeyCZORJMUKOGAILS-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one?
The IUPAC name of 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one (CID 141399667) is 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one is O=C1OCc2cccc(CCCCO)c21.
What is the InChIKey of 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one?
The InChIKey is CZORJMUKOGAILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-7-2-1-4-9-5-3-6-10-8-15-12(14)11(9)10/h3,5-6,13H,1-2,4,7-8H2.
What are the key properties of 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one?
7-(4-hydroxybutyl)-3H-2-benzofuran-1-one has a molecular weight of 206.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxybutyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 141399667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).