2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one

C13H20O3 — CID 134695037

IUPAC2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(CCO)C2
InChIInChI=1S/C13H20O3/c1-12(2)7-10(15)9-6-13(3,4-5-14)16-11(9)8-12/h14H,4-8H2,1-3H3
InChIKeyKWWPLLFLTDSHLN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.19
Rot. Bonds2

About 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one

2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one (PubChem CID 134695037) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one
PubChem CID134695037
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(CCO)C2
InChIInChI=1S/C13H20O3/c1-12(2)7-10(15)9-6-13(3,4-5-14)16-11(9)8-12/h14H,4-8H2,1-3H3
InChIKeyKWWPLLFLTDSHLN-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Deliquinone
CID 100927704
2-(2-Hydroxymethyl)-2,6,6-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 13513933
2,3,3-Trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
3-Ethyl-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 14509549
6,6-Dimethyl-2,3,6,7-tetrahydrobenzofuran-4(5h)-one
CID 15618901
3,6,6-Trimethyl-3,5,6,7-tetrahydro-1-benzo-furan-4(2h)-one
CID 15618904
3-(Hydroxymethyl)-2,2-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 130127652
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
(7r,8s)-8-Ethyl-7-hydroxy-2,3,8-trimethyl-5,6,7,8-tetrahydro-4h-chromen-4-one
CID 135121999
(7s,8s)-8-Ethyl-7-hydroxy-2,3,8-trimethyl-5,6,7,8-tetrahydro-4h-chromen-4-one
CID 135122000
Benzofuran-6-ol-4-one, 2,3,4,5,6,7-hexahydro-3-undecyl-
CID 593044

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one?
The IUPAC name of 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one (CID 134695037) is 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one?
The canonical SMILES for 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)OC(C)(CCO)C2.
What is the InChIKey of 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one?
The InChIKey is KWWPLLFLTDSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)7-10(15)9-6-13(3,4-5-14)16-11(9)8-12/h14H,4-8H2,1-3H3.
What are the key properties of 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one?
2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one has a molecular weight of 224.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one is sourced from PubChem (CID 134695037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).