4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C10H12O3 — CID 592352

IUPAC4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1C=CC(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C10H12O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h3-8H,1-2H3
InChIKeyUKVSOXGGGOPLAE-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.14
Rot. Bonds

About 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 592352) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID592352
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1C=CC(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C10H12O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h3-8H,1-2H3
InChIKeyUKVSOXGGGOPLAE-UHFFFAOYSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 592352) is 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC1C=CC(C)C2C(=O)OC(=O)C12.
What is the InChIKey of 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is UKVSOXGGGOPLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h3-8H,1-2H3.
What are the key properties of 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 592352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).