2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid

C12H18O5 — CID 20556735

IUPAC2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid
SMILESO=C(O)C1C(=O)CCC1COC1CCCCO1
InChIInChI=1S/C12H18O5/c13-9-5-4-8(11(9)12(14)15)7-17-10-3-1-2-6-16-10/h8,10-11H,1-7H2,(H,14,15)
InChIKeyCPJBBVGTFFESKH-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.21
Rot. Bonds4

About 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid

2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid (PubChem CID 20556735) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid
PubChem CID20556735
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid
SMILESO=C(O)C1C(=O)CCC1COC1CCCCO1
InChIInChI=1S/C12H18O5/c13-9-5-4-8(11(9)12(14)15)7-17-10-3-1-2-6-16-10/h8,10-11H,1-7H2,(H,14,15)
InChIKeyCPJBBVGTFFESKH-UHFFFAOYSA-N
XLogP1.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid (CID 20556735) is 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid is O=C(O)C1C(=O)CCC1COC1CCCCO1.
What is the InChIKey of 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid?
The InChIKey is CPJBBVGTFFESKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c13-9-5-4-8(11(9)12(14)15)7-17-10-3-1-2-6-16-10/h8,10-11H,1-7H2,(H,14,15).
What are the key properties of 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid?
2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxymethyl)-5-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 20556735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).