4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one

C9H12O2 — CID 91582318

IUPAC4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one
SMILESCC1CC(=O)CC2OCC=C12
InChIInChI=1S/C9H12O2/c1-6-4-7(10)5-9-8(6)2-3-11-9/h2,6,9H,3-5H2,1H3
InChIKeyMGLPHQFLZTXMPB-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.31
Rot. Bonds

About 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one

4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one (PubChem CID 91582318) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one.

Molecular Properties

Compound Name4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one
PubChem CID91582318
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one
SMILESCC1CC(=O)CC2OCC=C12
InChIInChI=1S/C9H12O2/c1-6-4-7(10)5-9-8(6)2-3-11-9/h2,6,9H,3-5H2,1H3
InChIKeyMGLPHQFLZTXMPB-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one?
The IUPAC name of 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one (CID 91582318) is 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one.
What is the SMILES notation for 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one?
The canonical SMILES for 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one is CC1CC(=O)CC2OCC=C12.
What is the InChIKey of 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one?
The InChIKey is MGLPHQFLZTXMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-4-7(10)5-9-8(6)2-3-11-9/h2,6,9H,3-5H2,1H3.
What are the key properties of 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one?
4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one has a molecular weight of 152.19 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,5,7,7a-tetrahydro-2H-1-benzofuran-6-one is sourced from PubChem (CID 91582318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).