3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one

C11H16O3 — CID 130127652

IUPAC3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)OC2=C(C(=O)CCC2)C1CO
InChIInChI=1S/C11H16O3/c1-11(2)7(6-12)10-8(13)4-3-5-9(10)14-11/h7,12H,3-6H2,1-2H3
InChIKeySTDBYRHGIFABIS-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.41
Rot. Bonds1

About 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one

3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 130127652) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID130127652
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)OC2=C(C(=O)CCC2)C1CO
InChIInChI=1S/C11H16O3/c1-11(2)7(6-12)10-8(13)4-3-5-9(10)14-11/h7,12H,3-6H2,1-2H3
InChIKeySTDBYRHGIFABIS-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Hydroxymethyl)-2,6,6-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 13513933
3-Ethyl-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 14509549
3,6,6-Trimethyl-3,5,6,7-tetrahydro-1-benzo-furan-4(2h)-one
CID 15618904
3-Methyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 129712660
2-(2-Hydroxyethyl)-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 134695022
2-(3-Hydroxypropyl)-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 134695035
2-(2-Hydroxyethyl)-2,6,6-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 134695037
Benzofuran-6-ol-4-one, 2,3,4,5,6,7-hexahydro-3-undecyl-
CID 593044
2,2,3-Trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618514
3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one
CID 14509537
2,2,3,3,6,6-Hexamethyl-5,7-dihydro-1-benzofuran-4-one
CID 14509539
3,3,5-Trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 162688491

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (CID 130127652) is 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is CC1(C)OC2=C(C(=O)CCC2)C1CO.
What is the InChIKey of 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is STDBYRHGIFABIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2)7(6-12)10-8(13)4-3-5-9(10)14-11/h7,12H,3-6H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 196.25 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 130127652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).