ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate

C11H14O5 — CID 66762200

IUPACethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=CC2(CCOCC2)OC1=O
InChIInChI=1S/C11H14O5/c1-2-15-9(12)8-7-11(16-10(8)13)3-5-14-6-4-11/h7H,2-6H2,1H3
InChIKeyHNCAUWZPFRYZSG-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.58
Rot. Bonds2

About ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate

ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate (PubChem CID 66762200) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate
PubChem CID66762200
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=CC2(CCOCC2)OC1=O
InChIInChI=1S/C11H14O5/c1-2-15-9(12)8-7-11(16-10(8)13)3-5-14-6-4-11/h7H,2-6H2,1H3
InChIKeyHNCAUWZPFRYZSG-UHFFFAOYSA-N
XLogP0.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one
CID 66762855
ethyl 2-(4-aminooxan-4-yl)acetate
CID 79002083
ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097
ethyl 6-[(4-methyloxan-4-yl)amino]pyridine-3-carboxylate
CID 114075090
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 4-amino-2-(4-ethoxyoxan-4-yl)pyrimidine-5-carboxylate
CID 116782896
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10442660
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate?
The IUPAC name of ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate (CID 66762200) is ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate is CCOC(=O)C1=CC2(CCOCC2)OC1=O.
What is the InChIKey of ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate?
The InChIKey is HNCAUWZPFRYZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-15-9(12)8-7-11(16-10(8)13)3-5-14-6-4-11/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate?
ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate is sourced from PubChem (CID 66762200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).