4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione

C9H12O3 — CID 20681928

IUPAC4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESCC1CC(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C9H12O3/c1-4-3-5(2)7-6(4)8(10)12-9(7)11/h4-7H,3H2,1-2H3
InChIKeyYQRWCJZFSIYTJF-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.98
Rot. Bonds

About 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione

4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (PubChem CID 20681928) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
PubChem CID20681928
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESCC1CC(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C9H12O3/c1-4-3-5(2)7-6(4)8(10)12-9(7)11/h4-7H,3H2,1-2H3
InChIKeyYQRWCJZFSIYTJF-UHFFFAOYSA-N
XLogP0.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.98
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 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The IUPAC name of 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (CID 20681928) is 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.
What is the SMILES notation for 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is CC1CC(C)C2C(=O)OC(=O)C12.
What is the InChIKey of 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The InChIKey is YQRWCJZFSIYTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-3-5(2)7-6(4)8(10)12-9(7)11/h4-7H,3H2,1-2H3.
What are the key properties of 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione has a molecular weight of 168.19 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 20681928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).