methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate

C12H16O4 — CID 12956254

IUPACmethyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1CC(C2CC2)(C2CC2)OC1=O
InChIInChI=1S/C12H16O4/c1-15-10(13)9-6-12(7-2-3-7,8-4-5-8)16-11(9)14/h7-9H,2-6H2,1H3
InChIKeyLYKRPXUOXRQUIY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.28
Rot. Bonds3

About methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate

methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate (PubChem CID 12956254) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate
PubChem CID12956254
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1CC(C2CC2)(C2CC2)OC1=O
InChIInChI=1S/C12H16O4/c1-15-10(13)9-6-12(7-2-3-7,8-4-5-8)16-11(9)14/h7-9H,2-6H2,1H3
InChIKeyLYKRPXUOXRQUIY-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl 5-methoxy-4,4,5-trimethyl-2-oxooxolane-3-carboxylate
CID 10262742
methyl 5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
CID 75089899
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 92543360
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3S,6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11545229
methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 597176
methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate
CID 10869542
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl 2-oxo-5-propyloxolane-3-carboxylate
CID 23093354
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate (CID 12956254) is methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate is COC(=O)C1CC(C2CC2)(C2CC2)OC1=O.
What is the InChIKey of methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate?
The InChIKey is LYKRPXUOXRQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-10(13)9-6-12(7-2-3-7,8-4-5-8)16-11(9)14/h7-9H,2-6H2,1H3.
What are the key properties of methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate?
methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 12956254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).