ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate

C13H20O4 — CID 11514238

IUPACethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC2(CCCCC2)C1C
InChIInChI=1S/C13H20O4/c1-3-16-11(14)10-9(2)13(17-12(10)15)7-5-4-6-8-13/h9-10H,3-8H2,1-2H3
InChIKeyJCWUBIQEKIZDSE-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds2

About ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate

ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate (PubChem CID 11514238) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate
PubChem CID11514238
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC2(CCCCC2)C1C
InChIInChI=1S/C13H20O4/c1-3-16-11(14)10-9(2)13(17-12(10)15)7-5-4-6-8-13/h9-10H,3-8H2,1-2H3
InChIKeyJCWUBIQEKIZDSE-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-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 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate (CID 11514238) is ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate is CCOC(=O)C1C(=O)OC2(CCCCC2)C1C.
What is the InChIKey of ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate?
The InChIKey is JCWUBIQEKIZDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-16-11(14)10-9(2)13(17-12(10)15)7-5-4-6-8-13/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate?
ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 11514238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).