methyl 4-ethyl-3,3-difluorooxane-4-carboxylate

C9H14F2O3 — CID 84780083

IUPACmethyl 4-ethyl-3,3-difluorooxane-4-carboxylate
SMILESCCC1(C(=O)OC)CCOCC1(F)F
InChIInChI=1S/C9H14F2O3/c1-3-8(7(12)13-2)4-5-14-6-9(8,10)11/h3-6H2,1-2H3
InChIKeyMGGXXRWLNLDTIY-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.61
Rot. Bonds2

About methyl 4-ethyl-3,3-difluorooxane-4-carboxylate

methyl 4-ethyl-3,3-difluorooxane-4-carboxylate (PubChem CID 84780083) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is methyl 4-ethyl-3,3-difluorooxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-3,3-difluorooxane-4-carboxylate
PubChem CID84780083
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Namemethyl 4-ethyl-3,3-difluorooxane-4-carboxylate
SMILESCCC1(C(=O)OC)CCOCC1(F)F
InChIInChI=1S/C9H14F2O3/c1-3-8(7(12)13-2)4-5-14-6-9(8,10)11/h3-6H2,1-2H3
InChIKeyMGGXXRWLNLDTIY-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-ethyl-3,3-difluorooxane-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 4-ethyl-3,3-difluorooxane-4-carboxylate?
The IUPAC name of methyl 4-ethyl-3,3-difluorooxane-4-carboxylate (CID 84780083) is methyl 4-ethyl-3,3-difluorooxane-4-carboxylate.
What is the SMILES notation for methyl 4-ethyl-3,3-difluorooxane-4-carboxylate?
The canonical SMILES for methyl 4-ethyl-3,3-difluorooxane-4-carboxylate is CCC1(C(=O)OC)CCOCC1(F)F.
What is the InChIKey of methyl 4-ethyl-3,3-difluorooxane-4-carboxylate?
The InChIKey is MGGXXRWLNLDTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-3-8(7(12)13-2)4-5-14-6-9(8,10)11/h3-6H2,1-2H3.
What are the key properties of methyl 4-ethyl-3,3-difluorooxane-4-carboxylate?
methyl 4-ethyl-3,3-difluorooxane-4-carboxylate has a molecular weight of 208.20 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3,3-difluorooxane-4-carboxylate is sourced from PubChem (CID 84780083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).