methyl 1,3-dioxolane-2-carboxylate

C5H8O4 — CID 11815392

IUPACmethyl 1,3-dioxolane-2-carboxylate
SMILESCOC(=O)C1OCCO1
InChIInChI=1S/C5H8O4/c1-7-4(6)5-8-2-3-9-5/h5H,2-3H2,1H3
InChIKeyQQLLIRBPUYRWJZ-UHFFFAOYSA-N
MW132.12 g/mol
LogP-0.47
Rot. Bonds1

About methyl 1,3-dioxolane-2-carboxylate

methyl 1,3-dioxolane-2-carboxylate (PubChem CID 11815392) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is methyl 1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxolane-2-carboxylate
PubChem CID11815392
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Namemethyl 1,3-dioxolane-2-carboxylate
SMILESCOC(=O)C1OCCO1
InChIInChI=1S/C5H8O4/c1-7-4(6)5-8-2-3-9-5/h5H,2-3H2,1H3
InChIKeyQQLLIRBPUYRWJZ-UHFFFAOYSA-N
XLogP-0.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1,3-dioxolane-2-carboxamide
CID 23534455
methyl (2R,3S)-3-methyloxolane-2-carboxylate
CID 131847229
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
formic acid;methyl 1,4-dioxane-2-carboxylate
CID 143754061
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate
CID 21296434
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
methyl (2R,4R)-4-fluorooxane-2-carboxylate
CID 45090783
methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 101004956
methyl 3-oxooxane-2-carboxylate
CID 67507121
methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate
CID 100924414

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dioxolane-2-carboxylate?
The IUPAC name of methyl 1,3-dioxolane-2-carboxylate (CID 11815392) is methyl 1,3-dioxolane-2-carboxylate.
What is the SMILES notation for methyl 1,3-dioxolane-2-carboxylate?
The canonical SMILES for methyl 1,3-dioxolane-2-carboxylate is COC(=O)C1OCCO1.
What is the InChIKey of methyl 1,3-dioxolane-2-carboxylate?
The InChIKey is QQLLIRBPUYRWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-7-4(6)5-8-2-3-9-5/h5H,2-3H2,1H3.
What are the key properties of methyl 1,3-dioxolane-2-carboxylate?
methyl 1,3-dioxolane-2-carboxylate has a molecular weight of 132.12 g/mol, XLogP of -0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 11815392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).