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

C12H18O4 — CID 11401878

IUPACethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
SMILESCCOC(=O)C1OC2(CCCCC2)CC1=O
InChIInChI=1S/C12H18O4/c1-2-15-11(14)10-9(13)8-12(16-10)6-4-3-5-7-12/h10H,2-8H2,1H3
InChIKeyXHDIDRRUHORAPZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.61
Rot. Bonds2

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

ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate (PubChem CID 11401878) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
PubChem CID11401878
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
SMILESCCOC(=O)C1OC2(CCCCC2)CC1=O
InChIInChI=1S/C12H18O4/c1-2-15-11(14)10-9(13)8-12(16-10)6-4-3-5-7-12/h10H,2-8H2,1H3
InChIKeyXHDIDRRUHORAPZ-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 156445098
trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate
CID 102529609
ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate
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CID 154718117
Ethyl 3-oxo-1-oxaspiro[4.4]nonane-2-carboxylate
CID 21669376
3-[2-(3-Oxocyclohexyl)ethoxy]oxolane-2,4-dione
CID 54339236
[2-Oxo-2-[1-(5-oxooxolan-2-yl)cyclohexyl]oxyethyl] 2-methylbutanoate
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[2-Oxo-2-[1-(5-oxooxolan-2-yl)cyclohexyl]oxyethyl] 2,2-dimethylbutanoate
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[1-(5-Oxooxolan-2-yl)cyclohexyl] 2-methylbutanoate
CID 57554215
(1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 59562672
1-(Ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate?
The IUPAC name of ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate (CID 11401878) is ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate is CCOC(=O)C1OC2(CCCCC2)CC1=O.
What is the InChIKey of ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate?
The InChIKey is XHDIDRRUHORAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-15-11(14)10-9(13)8-12(16-10)6-4-3-5-7-12/h10H,2-8H2,1H3.
What are the key properties of ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate?
ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 11401878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).