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

Analyze methyl 1,3-dioxolane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).