ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

C12H20O4 — CID 3115867

IUPACethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1OC12CCOC(C)(CC)C2
InChIInChI=1S/C12H20O4/c1-4-11(3)8-12(6-7-15-11)9(16-12)10(13)14-5-2/h9H,4-8H2,1-3H3
InChIKeyAIUHSRWMLZCVNZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.67
Rot. Bonds3

About ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate (PubChem CID 3115867) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
PubChem CID3115867
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1OC12CCOC(C)(CC)C2
InChIInChI=1S/C12H20O4/c1-4-11(3)8-12(6-7-15-11)9(16-12)10(13)14-5-2/h9H,4-8H2,1-3H3
InChIKeyAIUHSRWMLZCVNZ-UHFFFAOYSA-N
XLogP1.67
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-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 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate (CID 3115867) is ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate is CCOC(=O)C1OC12CCOC(C)(CC)C2.
What is the InChIKey of ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The InChIKey is AIUHSRWMLZCVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-11(3)8-12(6-7-15-11)9(16-12)10(13)14-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 3115867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).