6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

C16H18O2 — CID 11390852

IUPAC6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)C2
InChIInChI=1S/C16H18O2/c1-16(2)9-13(17)12-8-14(18-15(12)10-16)11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3
InChIKeyZPZZYPAYYAQYLJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.79
Rot. Bonds1

About 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 11390852) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID11390852
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)C2
InChIInChI=1S/C16H18O2/c1-16(2)9-13(17)12-8-14(18-15(12)10-16)11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3
InChIKeyZPZZYPAYYAQYLJ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 11390852) is 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)C2.
What is the InChIKey of 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is ZPZZYPAYYAQYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-16(2)9-13(17)12-8-14(18-15(12)10-16)11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 242.32 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 11390852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).