ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate

C13H16O4 — CID 141461956

IUPACethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=CC2(CCCCC2)OC1=C=O
InChIInChI=1S/C13H16O4/c1-2-16-12(15)10-8-13(17-11(10)9-14)6-4-3-5-7-13/h8H,2-7H2,1H3
InChIKeyIRBZFFDARWSFDF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.92
Rot. Bonds2

About ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate

ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate (PubChem CID 141461956) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate
PubChem CID141461956
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=CC2(CCCCC2)OC1=C=O
InChIInChI=1S/C13H16O4/c1-2-16-12(15)10-8-13(17-11(10)9-14)6-4-3-5-7-13/h8H,2-7H2,1H3
InChIKeyIRBZFFDARWSFDF-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Daldiniapyrone
CID 10912069
Xylaripyone G
CID 170989625
2-Carboethoxy-3-methyl-4,4-pentamethylene-2-buten-4-olide
CID 12336144
Ethyl 2-methyl-1-oxaspiro[5.5]undeca-2,4-diene-3-carboxylate
CID 135069632
Methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate
CID 11310956
Methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate
CID 11064398
Ethyl 6-cyclohexyl-2-oxopyran-3-carboxylate
CID 140121788
Dimethyl 1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248602
Diethyl 1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248614
methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate
CID 10584043
methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate
CID 11056812
Methyl 2-methyl-1-oxaspiro[5.5]undeca-2,4-diene-3-carboxylate
CID 21599292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate?
The IUPAC name of ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate (CID 141461956) is ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate.
What is the SMILES notation for ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate?
The canonical SMILES for ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate is CCOC(=O)C1=CC2(CCCCC2)OC1=C=O.
What is the InChIKey of ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate?
The InChIKey is IRBZFFDARWSFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-16-12(15)10-8-13(17-11(10)9-14)6-4-3-5-7-13/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate?
ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate is sourced from PubChem (CID 141461956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).