3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one

C9H10O3 — CID 10855844

IUPAC3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(CO)c21
InChIInChI=1S/C9H10O3/c10-4-6-5-12-8-3-1-2-7(11)9(6)8/h5,10H,1-4H2
InChIKeyKLRQZYPTNIUTNP-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.29
Rot. Bonds1

About 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one

3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 10855844) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID10855844
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(CO)c21
InChIInChI=1S/C9H10O3/c10-4-6-5-12-8-3-1-2-7(11)9(6)8/h5,10H,1-4H2
InChIKeyKLRQZYPTNIUTNP-UHFFFAOYSA-N
XLogP1.29
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one (CID 10855844) is 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CCCc2occ(CO)c21.
What is the InChIKey of 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is KLRQZYPTNIUTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-4-6-5-12-8-3-1-2-7(11)9(6)8/h5,10H,1-4H2.
What are the key properties of 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one?
3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 166.18 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 10855844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).