methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate

C8H12O4 — CID 25216298

IUPACmethyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate
SMILES[2H]CC1CC(C)(C(=O)OC)C(=O)O1
InChIInChI=1S/C8H12O4/c1-5-4-8(2,6(9)11-3)7(10)12-5/h5H,4H2,1-3H3/i1D
InChIKeyYYAAIVJSCWYJHT-MICDWDOJSA-N
MW173.19 g/mol
LogP0.50
Rot. Bonds2

About methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate

methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate (PubChem CID 25216298) has the molecular formula C8H12O4 and a molecular weight of 173.19 g/mol. Its IUPAC name is methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate
PubChem CID25216298
Molecular FormulaC8H12O4
Molecular Weight173.19 g/mol
Exact Mass173.08
IUPAC Namemethyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate
SMILES[2H]CC1CC(C)(C(=O)OC)C(=O)O1
InChIInChI=1S/C8H12O4/c1-5-4-8(2,6(9)11-3)7(10)12-5/h5H,4H2,1-3H3/i1D
InChIKeyYYAAIVJSCWYJHT-MICDWDOJSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.50
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 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate
CID 102173507
methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate
CID 10616158
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate
CID 59491984
methyl 4-methyl-3-oxopiperidine-4-carboxylate
CID 84654077
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
CID 10912517
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
CID 135036834
methyl (3S,7R)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
CID 10987140
methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
CID 10262930
methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate
CID 124676840

Frequently Asked Questions

What is the IUPAC name of methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate (CID 25216298) is methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate is [2H]CC1CC(C)(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is YYAAIVJSCWYJHT-MICDWDOJSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-4-8(2,6(9)11-3)7(10)12-5/h5H,4H2,1-3H3/i1D.
What are the key properties of methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate?
methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 173.19 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 25216298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).