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

C12H18O2 — CID 14509537

IUPAC3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OCC2(C)C
InChIInChI=1S/C12H18O2/c1-11(2)5-8(13)10-9(6-11)14-7-12(10,3)4/h5-7H2,1-4H3
InChIKeySJOPSFSMECBINP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds

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

3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one (PubChem CID 14509537) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one
PubChem CID14509537
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OCC2(C)C
InChIInChI=1S/C12H18O2/c1-11(2)5-8(13)10-9(6-11)14-7-12(10,3)4/h5-7H2,1-4H3
InChIKeySJOPSFSMECBINP-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one?
The IUPAC name of 3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one (CID 14509537) is 3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one?
The canonical SMILES for 3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)OCC2(C)C.
What is the InChIKey of 3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one?
The InChIKey is SJOPSFSMECBINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)5-8(13)10-9(6-11)14-7-12(10,3)4/h5-7H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one?
3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 14509537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).