3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one

C14H22O2 — CID 10242666

IUPAC3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one
SMILESCCC1C2=C(CC(C)(C)CC2=O)OC1(C)C
InChIInChI=1S/C14H22O2/c1-6-9-12-10(15)7-13(2,3)8-11(12)16-14(9,4)5/h9H,6-8H2,1-5H3
InChIKeyPHXYCTYPLOTZCJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds1

About 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one

3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one (PubChem CID 10242666) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one
PubChem CID10242666
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one
SMILESCCC1C2=C(CC(C)(C)CC2=O)OC1(C)C
InChIInChI=1S/C14H22O2/c1-6-9-12-10(15)7-13(2,3)8-11(12)16-14(9,4)5/h9H,6-8H2,1-5H3
InChIKeyPHXYCTYPLOTZCJ-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one?
The IUPAC name of 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one (CID 10242666) is 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one.
What is the SMILES notation for 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one?
The canonical SMILES for 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one is CCC1C2=C(CC(C)(C)CC2=O)OC1(C)C.
What is the InChIKey of 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one?
The InChIKey is PHXYCTYPLOTZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-9-12-10(15)7-13(2,3)8-11(12)16-14(9,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one?
3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one has a molecular weight of 222.33 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2,6,6-tetramethyl-5,7-dihydro-3H-1-benzofuran-4-one is sourced from PubChem (CID 10242666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).