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

C10H16F2O5 — CID 163818896

IUPACethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)C1OCC(C)(C)O1
InChIInChI=1S/C10H16F2O5/c1-4-15-8(14)10(11,12)6(13)7-16-5-9(2,3)17-7/h6-7,13H,4-5H2,1-3H3
InChIKeyNTSBNRYXMBPGTG-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.70
Rot. Bonds4

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

ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 163818896) has the molecular formula C10H16F2O5 and a molecular weight of 254.23 g/mol. Its IUPAC name is ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID163818896
Molecular FormulaC10H16F2O5
Molecular Weight254.23 g/mol
Exact Mass254.10
IUPAC Nameethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)C1OCC(C)(C)O1
InChIInChI=1S/C10H16F2O5/c1-4-15-8(14)10(11,12)6(13)7-16-5-9(2,3)17-7/h6-7,13H,4-5H2,1-3H3
InChIKeyNTSBNRYXMBPGTG-UHFFFAOYSA-N
XLogP0.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate (CID 163818896) is ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)C1OCC(C)(C)O1.
What is the InChIKey of ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is NTSBNRYXMBPGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O5/c1-4-15-8(14)10(11,12)6(13)7-16-5-9(2,3)17-7/h6-7,13H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 254.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 163818896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).