methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate

C12H16O4 — CID 596948

IUPACmethyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)OC12CCCCC2
InChIInChI=1S/C12H16O4/c1-8-9(11(14)15-2)12(16-10(8)13)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyPKVIWTXHUFLVSY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.74
Rot. Bonds1

About methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate

methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate (PubChem CID 596948) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
PubChem CID596948
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)OC12CCCCC2
InChIInChI=1S/C12H16O4/c1-8-9(11(14)15-2)12(16-10(8)13)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyPKVIWTXHUFLVSY-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate?
The IUPAC name of methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate (CID 596948) is methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate?
The canonical SMILES for methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate is COC(=O)C1=C(C)C(=O)OC12CCCCC2.
What is the InChIKey of methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate?
The InChIKey is PKVIWTXHUFLVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-9(11(14)15-2)12(16-10(8)13)6-4-3-5-7-12/h3-7H2,1-2H3.
What are the key properties of methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate?
methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate is sourced from PubChem (CID 596948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).