(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate

C12H18O4 — CID 59779794

IUPAC(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC(=O)C1=O
InChIInChI=1S/C12H18O4/c1-4-12(2,3)11(15)16-7-8-5-6-9(13)10(8)14/h8H,4-7H2,1-3H3
InChIKeyRALJFOXIFYNEBN-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.51
Rot. Bonds4

About (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate

(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate (PubChem CID 59779794) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate
PubChem CID59779794
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC(=O)C1=O
InChIInChI=1S/C12H18O4/c1-4-12(2,3)11(15)16-7-8-5-6-9(13)10(8)14/h8H,4-7H2,1-3H3
InChIKeyRALJFOXIFYNEBN-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate (CID 59779794) is (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC(=O)C1=O.
What is the InChIKey of (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate?
The InChIKey is RALJFOXIFYNEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-12(2,3)11(15)16-7-8-5-6-9(13)10(8)14/h8H,4-7H2,1-3H3.
What are the key properties of (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate?
(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate has a molecular weight of 226.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59779794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).