ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate

C12H20F2O5 — CID 67541423

IUPACethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate
SMILESCCOC(=O)C(F)(F)C(O)(CC)C1COC(C)(C)O1
InChIInChI=1S/C12H20F2O5/c1-5-11(16,8-7-18-10(3,4)19-8)12(13,14)9(15)17-6-2/h8,16H,5-7H2,1-4H3
InChIKeyLUGJPSVVYYSQNF-UHFFFAOYSA-N
MW282.28 g/mol
LogP1.48
Rot. Bonds5

About ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate

ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate (PubChem CID 67541423) has the molecular formula C12H20F2O5 and a molecular weight of 282.28 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate
PubChem CID67541423
Molecular FormulaC12H20F2O5
Molecular Weight282.28 g/mol
Exact Mass282.13
IUPAC Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate
SMILESCCOC(=O)C(F)(F)C(O)(CC)C1COC(C)(C)O1
InChIInChI=1S/C12H20F2O5/c1-5-11(16,8-7-18-10(3,4)19-8)12(13,14)9(15)17-6-2/h8,16H,5-7H2,1-4H3
InChIKeyLUGJPSVVYYSQNF-UHFFFAOYSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate 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 ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate?
The IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate (CID 67541423) is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate.
What is the SMILES notation for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate?
The canonical SMILES for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate is CCOC(=O)C(F)(F)C(O)(CC)C1COC(C)(C)O1.
What is the InChIKey of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate?
The InChIKey is LUGJPSVVYYSQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O5/c1-5-11(16,8-7-18-10(3,4)19-8)12(13,14)9(15)17-6-2/h8,16H,5-7H2,1-4H3.
What are the key properties of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate?
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate has a molecular weight of 282.28 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypentanoate is sourced from PubChem (CID 67541423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).