[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate

C12H20O5 — CID 91433752

IUPAC[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate
SMILESCCC(=O)OC1CCC(=O)C1CC(OC)OC
InChIInChI=1S/C12H20O5/c1-4-11(14)17-10-6-5-9(13)8(10)7-12(15-2)16-3/h8,10,12H,4-7H2,1-3H3
InChIKeyOAJOICKAXGFNGP-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.30
Rot. Bonds6

About [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate

[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate (PubChem CID 91433752) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate.

Molecular Properties

Compound Name[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate
PubChem CID91433752
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate
SMILESCCC(=O)OC1CCC(=O)C1CC(OC)OC
InChIInChI=1S/C12H20O5/c1-4-11(14)17-10-6-5-9(13)8(10)7-12(15-2)16-3/h8,10,12H,4-7H2,1-3H3
InChIKeyOAJOICKAXGFNGP-UHFFFAOYSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate?
The IUPAC name of [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate (CID 91433752) is [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate.
What is the SMILES notation for [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate?
The canonical SMILES for [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate is CCC(=O)OC1CCC(=O)C1CC(OC)OC.
What is the InChIKey of [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate?
The InChIKey is OAJOICKAXGFNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-11(14)17-10-6-5-9(13)8(10)7-12(15-2)16-3/h8,10,12H,4-7H2,1-3H3.
What are the key properties of [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate?
[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate has a molecular weight of 244.29 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] propanoate is sourced from PubChem (CID 91433752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).