2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one

C14H22O2 — CID 14509539

IUPAC2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(C)C2(C)C
InChIInChI=1S/C14H22O2/c1-12(2)7-9(15)11-10(8-12)16-14(5,6)13(11,3)4/h7-8H2,1-6H3
InChIKeyHJEDFMYNRHMSQS-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds

About 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one

2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 14509539) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one
PubChem CID14509539
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(C)(C)C2(C)C
InChIInChI=1S/C14H22O2/c1-12(2)7-9(15)11-10(8-12)16-14(5,6)13(11,3)4/h7-8H2,1-6H3
InChIKeyHJEDFMYNRHMSQS-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one (CID 14509539) is 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)OC(C)(C)C2(C)C.
What is the InChIKey of 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is HJEDFMYNRHMSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-12(2)7-9(15)11-10(8-12)16-14(5,6)13(11,3)4/h7-8H2,1-6H3.
What are the key properties of 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one?
2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 222.33 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,6,6-hexamethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 14509539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).