7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

C9H12O3 — CID 3016472

IUPAC7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESCC12CCCCC1C(=O)OC2=O
InChIInChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3
InChIKeyVYKXQOYUCMREIS-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.27
Rot. Bonds

About 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (PubChem CID 3016472) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
PubChem CID3016472
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESCC12CCCCC1C(=O)OC2=O
InChIInChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3
InChIKeyVYKXQOYUCMREIS-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (CID 3016472) is 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is CC12CCCCC1C(=O)OC2=O.
What is the InChIKey of 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is VYKXQOYUCMREIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3.
What are the key properties of 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 168.19 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 3016472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).