ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate

C13H22O5 — CID 141210694

IUPACethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate
SMILESCCOC(=O)C1CC(C)(C)OC(C)(COC)C1=O
InChIInChI=1S/C13H22O5/c1-6-17-11(15)9-7-12(2,3)18-13(4,8-16-5)10(9)14/h9H,6-8H2,1-5H3
InChIKeySCAXDBJYXGXFBF-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.34
Rot. Bonds4

About ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate

ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate (PubChem CID 141210694) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate
PubChem CID141210694
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate
SMILESCCOC(=O)C1CC(C)(C)OC(C)(COC)C1=O
InChIInChI=1S/C13H22O5/c1-6-17-11(15)9-7-12(2,3)18-13(4,8-16-5)10(9)14/h9H,6-8H2,1-5H3
InChIKeySCAXDBJYXGXFBF-UHFFFAOYSA-N
XLogP1.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-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 ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate?
The IUPAC name of ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate (CID 141210694) is ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate.
What is the SMILES notation for ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate?
The canonical SMILES for ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate is CCOC(=O)C1CC(C)(C)OC(C)(COC)C1=O.
What is the InChIKey of ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate?
The InChIKey is SCAXDBJYXGXFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-17-11(15)9-7-12(2,3)18-13(4,8-16-5)10(9)14/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate?
ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxymethyl)-2,6,6-trimethyl-3-oxooxane-4-carboxylate is sourced from PubChem (CID 141210694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).