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

C13H20O5 — CID 11658919

IUPACethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
SMILESCCOC(=O)C1OC2(CCCCC2)C(OC)C1=O
InChIInChI=1S/C13H20O5/c1-3-17-12(15)10-9(14)11(16-2)13(18-10)7-5-4-6-8-13/h10-11H,3-8H2,1-2H3
InChIKeyQVFPIXRJJWNTAO-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.24
Rot. Bonds3

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

ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate (PubChem CID 11658919) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
PubChem CID11658919
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
SMILESCCOC(=O)C1OC2(CCCCC2)C(OC)C1=O
InChIInChI=1S/C13H20O5/c1-3-17-12(15)10-9(14)11(16-2)13(18-10)7-5-4-6-8-13/h10-11H,3-8H2,1-2H3
InChIKeyQVFPIXRJJWNTAO-UHFFFAOYSA-N
XLogP1.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl 5-cyclohexylpentanoate
CID 91895601
3-Acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 3125274
1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 11097665
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate
CID 102529609
2-Methyl-4,5-dicarbethoxytetrahydro-3-furanone
CID 129790139
ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate
CID 146161984
ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate
CID 146161988
methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate
CID 154718117
Ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3115867
Ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
CID 11401878
Methyl 2-(2-methoxy-2-oxoethyl)-5,5-dimethyloxolane-2-carboxylate
CID 21573042

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate?
The IUPAC name of ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate (CID 11658919) is ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate is CCOC(=O)C1OC2(CCCCC2)C(OC)C1=O.
What is the InChIKey of ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate?
The InChIKey is QVFPIXRJJWNTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-17-12(15)10-9(14)11(16-2)13(18-10)7-5-4-6-8-13/h10-11H,3-8H2,1-2H3.
What are the key properties of ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate?
ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 11658919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).