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

C10H14O3 — CID 87700453

IUPAC4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESCC1CCCC2(C)C(=O)OC(=O)C12
InChIInChI=1S/C10H14O3/c1-6-4-3-5-10(2)7(6)8(11)13-9(10)12/h6-7H,3-5H2,1-2H3
InChIKeyVHGYUVFSHYQYBL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.51
Rot. Bonds

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

4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (PubChem CID 87700453) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
PubChem CID87700453
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESCC1CCCC2(C)C(=O)OC(=O)C12
InChIInChI=1S/C10H14O3/c1-6-4-3-5-10(2)7(6)8(11)13-9(10)12/h6-7H,3-5H2,1-2H3
InChIKeyVHGYUVFSHYQYBL-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.51
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 4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (CID 87700453) is 4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is CC1CCCC2(C)C(=O)OC(=O)C12.
What is the InChIKey of 4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is VHGYUVFSHYQYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-3-5-10(2)7(6)8(11)13-9(10)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 182.22 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 87700453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).