4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione

C8H10O3 — CID 130029489

IUPAC4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione
SMILESCOC1=CC(=O)C(C)(C)C1=O
InChIInChI=1S/C8H10O3/c1-8(2)6(9)4-5(11-3)7(8)10/h4H,1-3H3
InChIKeyNNTDFLDBGCQXCE-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds1

About 4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione

4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione (PubChem CID 130029489) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione
PubChem CID130029489
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione
SMILESCOC1=CC(=O)C(C)(C)C1=O
InChIInChI=1S/C8H10O3/c1-8(2)6(9)4-5(11-3)7(8)10/h4H,1-3H3
InChIKeyNNTDFLDBGCQXCE-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
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-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione?
The IUPAC name of 4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione (CID 130029489) is 4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione is COC1=CC(=O)C(C)(C)C1=O.
What is the InChIKey of 4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione?
The InChIKey is NNTDFLDBGCQXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-8(2)6(9)4-5(11-3)7(8)10/h4H,1-3H3.
What are the key properties of 4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione?
4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione has a molecular weight of 154.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,2-dimethylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 130029489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).