4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione

C11H14O3 — CID 556593

IUPAC4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC1C=CC(C)(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C11H14O3/c1-6-4-5-11(2,3)8-7(6)9(12)14-10(8)13/h4-8H,1-3H3
InChIKeyYSSBNDQFAJTNAL-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.53
Rot. Bonds

About 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione

4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 556593) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID556593
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC1C=CC(C)(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C11H14O3/c1-6-4-5-11(2,3)8-7(6)9(12)14-10(8)13/h4-8H,1-3H3
InChIKeyYSSBNDQFAJTNAL-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.53
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 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione (CID 556593) is 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione is CC1C=CC(C)(C)C2C(=O)OC(=O)C12.
What is the InChIKey of 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is YSSBNDQFAJTNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-4-5-11(2,3)8-7(6)9(12)14-10(8)13/h4-8H,1-3H3.
What are the key properties of 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 194.23 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 556593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).