methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate

C13H18O5 — CID 23452619

IUPACmethyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(COC2CCCCO2)CCC1=O
InChIInChI=1S/C13H18O5/c1-16-13(15)12-9(5-6-10(12)14)8-18-11-4-2-3-7-17-11/h11H,2-8H2,1H3
InChIKeyWMNWCFSFYBDMSW-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.36
Rot. Bonds4

About methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate

methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate (PubChem CID 23452619) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate
PubChem CID23452619
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(COC2CCCCO2)CCC1=O
InChIInChI=1S/C13H18O5/c1-16-13(15)12-9(5-6-10(12)14)8-18-11-4-2-3-7-17-11/h11H,2-8H2,1H3
InChIKeyWMNWCFSFYBDMSW-UHFFFAOYSA-N
XLogP1.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate (CID 23452619) is methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate is COC(=O)C1=C(COC2CCCCO2)CCC1=O.
What is the InChIKey of methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate?
The InChIKey is WMNWCFSFYBDMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-16-13(15)12-9(5-6-10(12)14)8-18-11-4-2-3-7-17-11/h11H,2-8H2,1H3.
What are the key properties of methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate?
methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 23452619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).