ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate

C12H21FO4 — CID 79366724

IUPACethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCOC(C(C)C)C1
InChIInChI=1S/C12H21FO4/c1-4-16-11(14)10(13)12(15)5-6-17-9(7-12)8(2)3/h8-10,15H,4-7H2,1-3H3
InChIKeyFVYVMRHWYKPZAP-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.45
Rot. Bonds4

About ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate

ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate (PubChem CID 79366724) has the molecular formula C12H21FO4 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate
PubChem CID79366724
Molecular FormulaC12H21FO4
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCOC(C(C)C)C1
InChIInChI=1S/C12H21FO4/c1-4-16-11(14)10(13)12(15)5-6-17-9(7-12)8(2)3/h8-10,15H,4-7H2,1-3H3
InChIKeyFVYVMRHWYKPZAP-UHFFFAOYSA-N
XLogP1.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate (CID 79366724) is ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate is CCOC(=O)C(F)C1(O)CCOC(C(C)C)C1.
What is the InChIKey of ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate?
The InChIKey is FVYVMRHWYKPZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO4/c1-4-16-11(14)10(13)12(15)5-6-17-9(7-12)8(2)3/h8-10,15H,4-7H2,1-3H3.
What are the key properties of ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate?
ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate has a molecular weight of 248.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(4-hydroxy-2-propan-2-yloxan-4-yl)acetate is sourced from PubChem (CID 79366724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).