4-methylcyclopent-4-ene-1,3-dione

C6H6O2 — CID 11686903

IUPAC4-methylcyclopent-4-ene-1,3-dione
SMILESCC1=CC(=O)CC1=O
InChIInChI=1S/C6H6O2/c1-4-2-5(7)3-6(4)8/h2H,3H2,1H3
InChIKeyYBLTZWVPLZWIQF-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.47
Rot. Bonds

About 4-methylcyclopent-4-ene-1,3-dione

4-methylcyclopent-4-ene-1,3-dione (PubChem CID 11686903) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 4-methylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methylcyclopent-4-ene-1,3-dione
PubChem CID11686903
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name4-methylcyclopent-4-ene-1,3-dione
SMILESCC1=CC(=O)CC1=O
InChIInChI=1S/C6H6O2/c1-4-2-5(7)3-6(4)8/h2H,3H2,1H3
InChIKeyYBLTZWVPLZWIQF-UHFFFAOYSA-N
XLogP0.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylcyclopent-4-ene-1,3-dione?
The IUPAC name of 4-methylcyclopent-4-ene-1,3-dione (CID 11686903) is 4-methylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-methylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-methylcyclopent-4-ene-1,3-dione is CC1=CC(=O)CC1=O.
What is the InChIKey of 4-methylcyclopent-4-ene-1,3-dione?
The InChIKey is YBLTZWVPLZWIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-4-2-5(7)3-6(4)8/h2H,3H2,1H3.
What are the key properties of 4-methylcyclopent-4-ene-1,3-dione?
4-methylcyclopent-4-ene-1,3-dione has a molecular weight of 110.11 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 11686903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).