ethyl 2-(2,3-dioxocyclopentyl)acetate

C9H12O4 — CID 91389872

IUPACethyl 2-(2,3-dioxocyclopentyl)acetate
SMILESCCOC(=O)CC1CCC(=O)C1=O
InChIInChI=1S/C9H12O4/c1-2-13-8(11)5-6-3-4-7(10)9(6)12/h6H,2-5H2,1H3
InChIKeyHQCPRZAONFYKLG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.49
Rot. Bonds3

About ethyl 2-(2,3-dioxocyclopentyl)acetate

ethyl 2-(2,3-dioxocyclopentyl)acetate (PubChem CID 91389872) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-(2,3-dioxocyclopentyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dioxocyclopentyl)acetate
PubChem CID91389872
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 2-(2,3-dioxocyclopentyl)acetate
SMILESCCOC(=O)CC1CCC(=O)C1=O
InChIInChI=1S/C9H12O4/c1-2-13-8(11)5-6-3-4-7(10)9(6)12/h6H,2-5H2,1H3
InChIKeyHQCPRZAONFYKLG-UHFFFAOYSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.49
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 ethyl 2-(2,3-dioxocyclopentyl)acetate?
The IUPAC name of ethyl 2-(2,3-dioxocyclopentyl)acetate (CID 91389872) is ethyl 2-(2,3-dioxocyclopentyl)acetate.
What is the SMILES notation for ethyl 2-(2,3-dioxocyclopentyl)acetate?
The canonical SMILES for ethyl 2-(2,3-dioxocyclopentyl)acetate is CCOC(=O)CC1CCC(=O)C1=O.
What is the InChIKey of ethyl 2-(2,3-dioxocyclopentyl)acetate?
The InChIKey is HQCPRZAONFYKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-8(11)5-6-3-4-7(10)9(6)12/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-(2,3-dioxocyclopentyl)acetate?
ethyl 2-(2,3-dioxocyclopentyl)acetate has a molecular weight of 184.19 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dioxocyclopentyl)acetate is sourced from PubChem (CID 91389872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).