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

C11H18O5 — CID 69304156

IUPAC[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate
SMILESCOC(CC1C(=O)CCC1OC(C)=O)OC
InChIInChI=1S/C11H18O5/c1-7(12)16-10-5-4-9(13)8(10)6-11(14-2)15-3/h8,10-11H,4-6H2,1-3H3
InChIKeyCKKPTJHADAVQSP-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.91
Rot. Bonds5

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

[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate (PubChem CID 69304156) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate.

Molecular Properties

Compound Name[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate
PubChem CID69304156
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate
SMILESCOC(CC1C(=O)CCC1OC(C)=O)OC
InChIInChI=1S/C11H18O5/c1-7(12)16-10-5-4-9(13)8(10)6-11(14-2)15-3/h8,10-11H,4-6H2,1-3H3
InChIKeyCKKPTJHADAVQSP-UHFFFAOYSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.91
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] acetate?
The IUPAC name of [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate (CID 69304156) is [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate.
What is the SMILES notation for [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate?
The canonical SMILES for [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate is COC(CC1C(=O)CCC1OC(C)=O)OC.
What is the InChIKey of [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate?
The InChIKey is CKKPTJHADAVQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-7(12)16-10-5-4-9(13)8(10)6-11(14-2)15-3/h8,10-11H,4-6H2,1-3H3.
What are the key properties of [2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate?
[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl] acetate has a molecular weight of 230.26 g/mol, XLogP of 0.91, 5 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] acetate is sourced from PubChem (CID 69304156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).