4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione

C10H12O3 — CID 11137717

IUPAC4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
SMILESCC1=C2COC(=O)C2(C)CCC1=O
InChIInChI=1S/C10H12O3/c1-6-7-5-13-9(12)10(7,2)4-3-8(6)11/h3-5H2,1-2H3
InChIKeyCPXMERNISNZICS-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.23
Rot. Bonds

About 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione

4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione (PubChem CID 11137717) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione.

Molecular Properties

Compound Name4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
PubChem CID11137717
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
SMILESCC1=C2COC(=O)C2(C)CCC1=O
InChIInChI=1S/C10H12O3/c1-6-7-5-13-9(12)10(7,2)4-3-8(6)11/h3-5H2,1-2H3
InChIKeyCPXMERNISNZICS-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
The IUPAC name of 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione (CID 11137717) is 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione.
What is the SMILES notation for 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
The canonical SMILES for 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione is CC1=C2COC(=O)C2(C)CCC1=O.
What is the InChIKey of 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
The InChIKey is CPXMERNISNZICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-7-5-13-9(12)10(7,2)4-3-8(6)11/h3-5H2,1-2H3.
What are the key properties of 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione has a molecular weight of 180.20 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione is sourced from PubChem (CID 11137717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).