3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one

C10H10O4 — CID 162815666

IUPAC3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one
SMILESCCC1OC(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C10H10O4/c1-2-9-5-3-7(11)8(12)4-6(5)10(13)14-9/h3-4,9,11-12H,2H2,1H3
InChIKeyULGWVUDHZXZJSA-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.72
Rot. Bonds1

About 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one

3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one (PubChem CID 162815666) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one
PubChem CID162815666
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one
SMILESCCC1OC(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C10H10O4/c1-2-9-5-3-7(11)8(12)4-6(5)10(13)14-9/h3-4,9,11-12H,2H2,1H3
InChIKeyULGWVUDHZXZJSA-UHFFFAOYSA-N
XLogP1.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one (CID 162815666) is 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one is CCC1OC(=O)c2cc(O)c(O)cc21.
What is the InChIKey of 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one?
The InChIKey is ULGWVUDHZXZJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-2-9-5-3-7(11)8(12)4-6(5)10(13)14-9/h3-4,9,11-12H,2H2,1H3.
What are the key properties of 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one?
3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one has a molecular weight of 194.19 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 162815666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).