6-(1-hydroxybutyl)-3H-2-benzofuran-1-one

C12H14O3 — CID 18332198

IUPAC6-(1-hydroxybutyl)-3H-2-benzofuran-1-one
SMILESCCCC(O)c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C12H14O3/c1-2-3-11(13)8-4-5-9-7-15-12(14)10(9)6-8/h4-6,11,13H,2-3,7H2,1H3
InChIKeyMOMWZXWVLAIUNU-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.19
Rot. Bonds3

About 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one

6-(1-hydroxybutyl)-3H-2-benzofuran-1-one (PubChem CID 18332198) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(1-hydroxybutyl)-3H-2-benzofuran-1-one
PubChem CID18332198
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name6-(1-hydroxybutyl)-3H-2-benzofuran-1-one
SMILESCCCC(O)c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C12H14O3/c1-2-3-11(13)8-4-5-9-7-15-12(14)10(9)6-8/h4-6,11,13H,2-3,7H2,1H3
InChIKeyMOMWZXWVLAIUNU-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one?
The IUPAC name of 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one (CID 18332198) is 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one is CCCC(O)c1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one?
The InChIKey is MOMWZXWVLAIUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-3-11(13)8-4-5-9-7-15-12(14)10(9)6-8/h4-6,11,13H,2-3,7H2,1H3.
What are the key properties of 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one?
6-(1-hydroxybutyl)-3H-2-benzofuran-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxybutyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 18332198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).