ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate

C9H9FO4 — CID 14516685

IUPACethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate
SMILESCCOC(=O)c1oc(=O)cc(C)c1F
InChIInChI=1S/C9H9FO4/c1-3-13-9(12)8-7(10)5(2)4-6(11)14-8/h4H,3H2,1-2H3
InChIKeySBVUZUGTEMPUQP-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.26
Rot. Bonds2

About ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate

ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate (PubChem CID 14516685) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate
PubChem CID14516685
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Nameethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate
SMILESCCOC(=O)c1oc(=O)cc(C)c1F
InChIInChI=1S/C9H9FO4/c1-3-13-9(12)8-7(10)5(2)4-6(11)14-8/h4H,3H2,1-2H3
InChIKeySBVUZUGTEMPUQP-UHFFFAOYSA-N
XLogP1.26
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate (CID 14516685) is ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate is CCOC(=O)c1oc(=O)cc(C)c1F.
What is the InChIKey of ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate?
The InChIKey is SBVUZUGTEMPUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4/c1-3-13-9(12)8-7(10)5(2)4-6(11)14-8/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate?
ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate has a molecular weight of 200.16 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate is sourced from PubChem (CID 14516685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).