methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate

C10H12O4 — CID 71427742

IUPACmethyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate
SMILESCOC(=O)C1=CC(=O)OC12CCCC2
InChIInChI=1S/C10H12O4/c1-13-9(12)7-6-8(11)14-10(7)4-2-3-5-10/h6H,2-5H2,1H3
InChIKeyONJORYDJBQWGHL-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.96
Rot. Bonds1

About methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate

methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate (PubChem CID 71427742) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate
PubChem CID71427742
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate
SMILESCOC(=O)C1=CC(=O)OC12CCCC2
InChIInChI=1S/C10H12O4/c1-13-9(12)7-6-8(11)14-10(7)4-2-3-5-10/h6H,2-5H2,1H3
InChIKeyONJORYDJBQWGHL-UHFFFAOYSA-N
XLogP0.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate?
The IUPAC name of methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate (CID 71427742) is methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate?
The canonical SMILES for methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate is COC(=O)C1=CC(=O)OC12CCCC2.
What is the InChIKey of methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate?
The InChIKey is ONJORYDJBQWGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-9(12)7-6-8(11)14-10(7)4-2-3-5-10/h6H,2-5H2,1H3.
What are the key properties of methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate?
methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate is sourced from PubChem (CID 71427742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).