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

C12H18O3 — CID 134695022

IUPAC2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(CCO)C2
InChIInChI=1S/C12H18O3/c1-12(2)6-10(14)9-5-8(3-4-13)15-11(9)7-12/h8,13H,3-7H2,1-2H3
InChIKeyGQLYYEDGNDIHSQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds2

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

2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 134695022) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID134695022
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(CCO)C2
InChIInChI=1S/C12H18O3/c1-12(2)6-10(14)9-5-8(3-4-13)15-11(9)7-12/h8,13H,3-7H2,1-2H3
InChIKeyGQLYYEDGNDIHSQ-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-Dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
CID 2732728
Deliquinone
CID 100927704
2-(Iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 11415508
2-(2-Hydroxymethyl)-2,6,6-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 13513933
1-(5-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone
CID 21538355
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 134695022) is 2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)OC(CCO)C2.
What is the InChIKey of 2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is GQLYYEDGNDIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2)6-10(14)9-5-8(3-4-13)15-11(9)7-12/h8,13H,3-7H2,1-2H3.
What are the key properties of 2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 210.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 134695022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).