ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate

C14H21FO4 — CID 45358269

IUPACethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate
SMILESCCOC(=O)C(F)C1CCOC1C1CCCCC1=O
InChIInChI=1S/C14H21FO4/c1-2-18-14(17)12(15)10-7-8-19-13(10)9-5-3-4-6-11(9)16/h9-10,12-13H,2-8H2,1H3
InChIKeyMRYMIHPLPBSWNL-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate

ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate (PubChem CID 45358269) has the molecular formula C14H21FO4 and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate
PubChem CID45358269
Molecular FormulaC14H21FO4
Molecular Weight272.32 g/mol
Exact Mass272.14
IUPAC Nameethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate
SMILESCCOC(=O)C(F)C1CCOC1C1CCCCC1=O
InChIInChI=1S/C14H21FO4/c1-2-18-14(17)12(15)10-7-8-19-13(10)9-5-3-4-6-11(9)16/h9-10,12-13H,2-8H2,1H3
InChIKeyMRYMIHPLPBSWNL-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate?
The IUPAC name of ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate (CID 45358269) is ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate is CCOC(=O)C(F)C1CCOC1C1CCCCC1=O.
What is the InChIKey of ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate?
The InChIKey is MRYMIHPLPBSWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO4/c1-2-18-14(17)12(15)10-7-8-19-13(10)9-5-3-4-6-11(9)16/h9-10,12-13H,2-8H2,1H3.
What are the key properties of ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate?
ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate has a molecular weight of 272.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate is sourced from PubChem (CID 45358269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).