methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate

C12H16O4 — CID 101497105

IUPACmethyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate
SMILESCOC(=O)C1=CC(=O)OC12CCCCCC2
InChIInChI=1S/C12H16O4/c1-15-11(14)9-8-10(13)16-12(9)6-4-2-3-5-7-12/h8H,2-7H2,1H3
InChIKeyJJXSNMXTFUWJCO-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.74
Rot. Bonds1

About methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate

methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate (PubChem CID 101497105) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate
PubChem CID101497105
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate
SMILESCOC(=O)C1=CC(=O)OC12CCCCCC2
InChIInChI=1S/C12H16O4/c1-15-11(14)9-8-10(13)16-12(9)6-4-2-3-5-7-12/h8H,2-7H2,1H3
InChIKeyJJXSNMXTFUWJCO-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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Related Compounds

Ipomeamaronolide
CID 101593496
methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
CID 46881216
methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
CID 46186116
2,3,4,5-Tetrahydro-5-methyl-5-(4-methyl-2-oxopentyl)-[2,3'-bifuran]-2'(5'H)-one, 9CI
CID 131752982
methyl (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
CID 162884105
Methyl 3-methyl-2-oxo-1-oxaspiro(4.5)dec-3-ene-4-carboxylate
CID 596948
Ethyl 2-cyclohexyl-2,5-dihydrofuran-3-carboxylate
CID 44240897
Dimethyl 2,6-dioxo-1-oxaspiro[4.6]undec-3-ene-3,4-dicarboxylate
CID 364664
ethyl (4Z)-1-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cycloheptane-1-carboxylate
CID 169595635
Methyl 2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 46192660
Methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate
CID 71427742
Methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate
CID 101497104

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate?
The IUPAC name of methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate (CID 101497105) is methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate?
The canonical SMILES for methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate is COC(=O)C1=CC(=O)OC12CCCCCC2.
What is the InChIKey of methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate?
The InChIKey is JJXSNMXTFUWJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(14)9-8-10(13)16-12(9)6-4-2-3-5-7-12/h8H,2-7H2,1H3.
What are the key properties of methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate?
methyl 2-oxo-1-oxaspiro[4.6]undec-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 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate is sourced from PubChem (CID 101497105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).