methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate

C7H10O5 — CID 122498790

IUPACmethyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)COC(=O)CO1
InChIInChI=1S/C7H10O5/c1-7(6(9)10-2)4-11-5(8)3-12-7/h3-4H2,1-2H3
InChIKeyCBXALCGUDJPEAR-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.51
Rot. Bonds1

About methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate

methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate (PubChem CID 122498790) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate
PubChem CID122498790
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namemethyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)COC(=O)CO1
InChIInChI=1S/C7H10O5/c1-7(6(9)10-2)4-11-5(8)3-12-7/h3-4H2,1-2H3
InChIKeyCBXALCGUDJPEAR-UHFFFAOYSA-N
XLogP-0.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 14595896
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
methyl 2-hydroxy-2-methyl-3-(methylamino)propanoate;methyl 2-methyloxirane-2-carboxylate
CID 160985152
methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate
CID 53411487
methyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 544674
methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate
CID 59491984
methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
6,6-dimethyl-1,4-dioxepan-2-one
CID 10219498
methyl 2-methyloxolane-2-carboxylate;2-methyloxolane-2-carboxylic acid
CID 161258796
dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate
CID 139039810
methyl (2R,4E)-4-(methoxymethylidene)-2-methyloxane-2-carboxylate
CID 124567331

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate (CID 122498790) is methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate is COC(=O)C1(C)COC(=O)CO1.
What is the InChIKey of methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate?
The InChIKey is CBXALCGUDJPEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-7(6(9)10-2)4-11-5(8)3-12-7/h3-4H2,1-2H3.
What are the key properties of methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate?
methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate has a molecular weight of 174.15 g/mol, XLogP of -0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 122498790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).