3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione

C9H10O3 — CID 3033842

IUPAC3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione
SMILESCC12CCCC=C1C(=O)OC2=O
InChIInChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h4H,2-3,5H2,1H3
InChIKeyLOYDTBZMMPQJNI-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.19
Rot. Bonds

About 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione

3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione (PubChem CID 3033842) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione
PubChem CID3033842
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione
SMILESCC12CCCC=C1C(=O)OC2=O
InChIInChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h4H,2-3,5H2,1H3
InChIKeyLOYDTBZMMPQJNI-UHFFFAOYSA-N
XLogP1.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.19
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 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione?
The IUPAC name of 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione (CID 3033842) is 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione.
What is the SMILES notation for 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione?
The canonical SMILES for 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione is CC12CCCC=C1C(=O)OC2=O.
What is the InChIKey of 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione?
The InChIKey is LOYDTBZMMPQJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h4H,2-3,5H2,1H3.
What are the key properties of 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione?
3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione has a molecular weight of 166.18 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione is sourced from PubChem (CID 3033842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).