3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one

C10H14O3 — CID 59969146

IUPAC3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1CC(=O)C2=C(C1)OCC2(C)O
InChIInChI=1S/C10H14O3/c1-6-3-7(11)9-8(4-6)13-5-10(9,2)12/h6,12H,3-5H2,1-2H3
InChIKeySDIQAJNXCKAVDB-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.02
Rot. Bonds

About 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one

3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 59969146) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID59969146
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1CC(=O)C2=C(C1)OCC2(C)O
InChIInChI=1S/C10H14O3/c1-6-3-7(11)9-8(4-6)13-5-10(9,2)12/h6,12H,3-5H2,1-2H3
InChIKeySDIQAJNXCKAVDB-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-6,6-dimethyl-3-(perfluoropropyl)-2,3,6,7-tetrahydrobenzofuran-4(5h)-one
CID 129743684
3-Hydroxy-6,6-dimethyl-3-trifluoromethyl-2,3,6,7-tetrahydrobenzofuran-4(5h)-one
CID 129743808
2-(2-Hydroxymethyl)-2,6,6-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 13513933
Ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 12051602
Ethyl 3-hydroxy 4-oxo-6-methyl-2,3,4,5,6,7-hexahydrobenzofuran-3-carboxylic acid
CID 22730904
3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one
CID 54123594
7a-Hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one
CID 70537604
(5aS,9aR)-9a-hydroxy-2,3,4,5a,6,7,8,9-octahydrodibenzofuran-1-one
CID 163439614
ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 11572745
3-Hydroxy-3,5,6,7-tetrahydro-1-benzofuran-4(2H)-one
CID 71359684
(5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one
CID 132528171

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (CID 59969146) is 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is CC1CC(=O)C2=C(C1)OCC2(C)O.
What is the InChIKey of 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is SDIQAJNXCKAVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-3-7(11)9-8(4-6)13-5-10(9,2)12/h6,12H,3-5H2,1-2H3.
What are the key properties of 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 182.22 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 59969146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).