4,4-dimethylcyclopentane-1,3-dione

C7H10O2 — CID 544615

IUPAC4,4-dimethylcyclopentane-1,3-dione
SMILESCC1(C)CC(=O)CC1=O
InChIInChI=1S/C7H10O2/c1-7(2)4-5(8)3-6(7)9/h3-4H2,1-2H3
InChIKeyVBBOTNFXUMPCFP-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.94
Rot. Bonds

About 4,4-dimethylcyclopentane-1,3-dione

4,4-dimethylcyclopentane-1,3-dione (PubChem CID 544615) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 4,4-dimethylcyclopentane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethylcyclopentane-1,3-dione
PubChem CID544615
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name4,4-dimethylcyclopentane-1,3-dione
SMILESCC1(C)CC(=O)CC1=O
InChIInChI=1S/C7H10O2/c1-7(2)4-5(8)3-6(7)9/h3-4H2,1-2H3
InChIKeyVBBOTNFXUMPCFP-UHFFFAOYSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.94
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 4,4-dimethylcyclopentane-1,3-dione?
The IUPAC name of 4,4-dimethylcyclopentane-1,3-dione (CID 544615) is 4,4-dimethylcyclopentane-1,3-dione.
What is the SMILES notation for 4,4-dimethylcyclopentane-1,3-dione?
The canonical SMILES for 4,4-dimethylcyclopentane-1,3-dione is CC1(C)CC(=O)CC1=O.
What is the InChIKey of 4,4-dimethylcyclopentane-1,3-dione?
The InChIKey is VBBOTNFXUMPCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-7(2)4-5(8)3-6(7)9/h3-4H2,1-2H3.
What are the key properties of 4,4-dimethylcyclopentane-1,3-dione?
4,4-dimethylcyclopentane-1,3-dione has a molecular weight of 126.15 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylcyclopentane-1,3-dione is sourced from PubChem (CID 544615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).