methyl 3,3-difluoro-4-methyloxane-4-carboxylate

C8H12F2O3 — CID 84773055

IUPACmethyl 3,3-difluoro-4-methyloxane-4-carboxylate
SMILESCOC(=O)C1(C)CCOCC1(F)F
InChIInChI=1S/C8H12F2O3/c1-7(6(11)12-2)3-4-13-5-8(7,9)10/h3-5H2,1-2H3
InChIKeyXOIDUUWLUHGVJR-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.22
Rot. Bonds1

About methyl 3,3-difluoro-4-methyloxane-4-carboxylate

methyl 3,3-difluoro-4-methyloxane-4-carboxylate (PubChem CID 84773055) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-methyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-methyloxane-4-carboxylate
PubChem CID84773055
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Namemethyl 3,3-difluoro-4-methyloxane-4-carboxylate
SMILESCOC(=O)C1(C)CCOCC1(F)F
InChIInChI=1S/C8H12F2O3/c1-7(6(11)12-2)3-4-13-5-8(7,9)10/h3-5H2,1-2H3
InChIKeyXOIDUUWLUHGVJR-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3,3-difluoro-4-methyloxane-4-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-difluoro-4-methyloxane-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-4-methyloxane-4-carboxylate (CID 84773055) is methyl 3,3-difluoro-4-methyloxane-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-4-methyloxane-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-4-methyloxane-4-carboxylate is COC(=O)C1(C)CCOCC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-4-methyloxane-4-carboxylate?
The InChIKey is XOIDUUWLUHGVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-7(6(11)12-2)3-4-13-5-8(7,9)10/h3-5H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-4-methyloxane-4-carboxylate?
methyl 3,3-difluoro-4-methyloxane-4-carboxylate has a molecular weight of 194.18 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-4-methyloxane-4-carboxylate is sourced from PubChem (CID 84773055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).