ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate

C8H13FO4 — CID 19783098

IUPACethyl 3-fluoro-4-hydroxyoxane-3-carboxylate
SMILESCCOC(=O)C1(F)COCCC1O
InChIInChI=1S/C8H13FO4/c1-2-13-7(11)8(9)5-12-4-3-6(8)10/h6,10H,2-5H2,1H3
InChIKeyKWQBXRQQBXJBIQ-UHFFFAOYSA-N
MW192.19 g/mol
LogP0.04
Rot. Bonds2

About ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate

ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate (PubChem CID 19783098) has the molecular formula C8H13FO4 and a molecular weight of 192.19 g/mol. Its IUPAC name is ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-hydroxyoxane-3-carboxylate
PubChem CID19783098
Molecular FormulaC8H13FO4
Molecular Weight192.19 g/mol
Exact Mass192.08
IUPAC Nameethyl 3-fluoro-4-hydroxyoxane-3-carboxylate
SMILESCCOC(=O)C1(F)COCCC1O
InChIInChI=1S/C8H13FO4/c1-2-13-7(11)8(9)5-12-4-3-6(8)10/h6,10H,2-5H2,1H3
InChIKeyKWQBXRQQBXJBIQ-UHFFFAOYSA-N
XLogP0.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate?
The IUPAC name of ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate (CID 19783098) is ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate?
The canonical SMILES for ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate is CCOC(=O)C1(F)COCCC1O.
What is the InChIKey of ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate?
The InChIKey is KWQBXRQQBXJBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4/c1-2-13-7(11)8(9)5-12-4-3-6(8)10/h6,10H,2-5H2,1H3.
What are the key properties of ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate?
ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate has a molecular weight of 192.19 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-hydroxyoxane-3-carboxylate is sourced from PubChem (CID 19783098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).