ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate

C11H16O5 — CID 70317393

IUPACethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)CC1C1OC(C)O1
InChIInChI=1S/C11H16O5/c1-3-14-10(13)8-4-7(12)5-9(8)11-15-6(2)16-11/h6,8-9,11H,3-5H2,1-2H3
InChIKeyPTFKRGWMPZGBTE-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.86
Rot. Bonds3

About ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate

ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate (PubChem CID 70317393) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate
PubChem CID70317393
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)CC1C1OC(C)O1
InChIInChI=1S/C11H16O5/c1-3-14-10(13)8-4-7(12)5-9(8)11-15-6(2)16-11/h6,8-9,11H,3-5H2,1-2H3
InChIKeyPTFKRGWMPZGBTE-UHFFFAOYSA-N
XLogP0.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate (CID 70317393) is ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate is CCOC(=O)C1CC(=O)CC1C1OC(C)O1.
What is the InChIKey of ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate?
The InChIKey is PTFKRGWMPZGBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-14-10(13)8-4-7(12)5-9(8)11-15-6(2)16-11/h6,8-9,11H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate?
ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-1,3-dioxetan-2-yl)-4-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 70317393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).