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

C12H14O2 — CID 595374

IUPAC4,5,6,7-tetramethyl-3H-1-benzofuran-2-one
SMILESCc1c(C)c(C)c2c(c1C)CC(=O)O2
InChIInChI=1S/C12H14O2/c1-6-7(2)9(4)12-10(8(6)3)5-11(13)14-12/h5H2,1-4H3
InChIKeyZRJOZLVUOJRDDF-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.38
Rot. Bonds

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

4,5,6,7-tetramethyl-3H-1-benzofuran-2-one (PubChem CID 595374) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4,5,6,7-tetramethyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name4,5,6,7-tetramethyl-3H-1-benzofuran-2-one
PubChem CID595374
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4,5,6,7-tetramethyl-3H-1-benzofuran-2-one
SMILESCc1c(C)c(C)c2c(c1C)CC(=O)O2
InChIInChI=1S/C12H14O2/c1-6-7(2)9(4)12-10(8(6)3)5-11(13)14-12/h5H2,1-4H3
InChIKeyZRJOZLVUOJRDDF-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetramethyl-3H-1-benzofuran-2-one?
The IUPAC name of 4,5,6,7-tetramethyl-3H-1-benzofuran-2-one (CID 595374) is 4,5,6,7-tetramethyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 4,5,6,7-tetramethyl-3H-1-benzofuran-2-one?
The canonical SMILES for 4,5,6,7-tetramethyl-3H-1-benzofuran-2-one is Cc1c(C)c(C)c2c(c1C)CC(=O)O2.
What is the InChIKey of 4,5,6,7-tetramethyl-3H-1-benzofuran-2-one?
The InChIKey is ZRJOZLVUOJRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-6-7(2)9(4)12-10(8(6)3)5-11(13)14-12/h5H2,1-4H3.
What are the key properties of 4,5,6,7-tetramethyl-3H-1-benzofuran-2-one?
4,5,6,7-tetramethyl-3H-1-benzofuran-2-one has a molecular weight of 190.24 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetramethyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 595374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).