methyl 3,3-dimethyloxirane-2-carboxylate

C6H10O3 — CID 6421117

IUPACmethyl 3,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)C
InChIInChI=1S/C6H10O3/c1-6(2)4(9-6)5(7)8-3/h4H,1-3H3
InChIKeyNAQGOYHXFOHGHQ-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.34
Rot. Bonds1

About methyl 3,3-dimethyloxirane-2-carboxylate

methyl 3,3-dimethyloxirane-2-carboxylate (PubChem CID 6421117) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is methyl 3,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyloxirane-2-carboxylate
PubChem CID6421117
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namemethyl 3,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)C
InChIInChI=1S/C6H10O3/c1-6(2)4(9-6)5(7)8-3/h4H,1-3H3
InChIKeyNAQGOYHXFOHGHQ-UHFFFAOYSA-N
XLogP0.34
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 3,3-dimethyloxirane-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 3,3-dimethyloxirane-2-carboxylate?
The IUPAC name of methyl 3,3-dimethyloxirane-2-carboxylate (CID 6421117) is methyl 3,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for methyl 3,3-dimethyloxirane-2-carboxylate is COC(=O)C1OC1(C)C.
What is the InChIKey of methyl 3,3-dimethyloxirane-2-carboxylate?
The InChIKey is NAQGOYHXFOHGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-6(2)4(9-6)5(7)8-3/h4H,1-3H3.
What are the key properties of methyl 3,3-dimethyloxirane-2-carboxylate?
methyl 3,3-dimethyloxirane-2-carboxylate has a molecular weight of 130.14 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 6421117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).