ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate

C9H12F2O3 — CID 86690124

IUPACethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate
SMILESCCOC(=O)C1(C)OCC=CC1(F)F
InChIInChI=1S/C9H12F2O3/c1-3-13-7(12)8(2)9(10,11)5-4-6-14-8/h4-5H,3,6H2,1-2H3
InChIKeyKPAYZFXPSRZOML-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.53
Rot. Bonds2

About ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate

ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate (PubChem CID 86690124) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate
PubChem CID86690124
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Nameethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate
SMILESCCOC(=O)C1(C)OCC=CC1(F)F
InChIInChI=1S/C9H12F2O3/c1-3-13-7(12)8(2)9(10,11)5-4-6-14-8/h4-5H,3,6H2,1-2H3
InChIKeyKPAYZFXPSRZOML-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate?
The IUPAC name of ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate (CID 86690124) is ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate.
What is the SMILES notation for ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate?
The canonical SMILES for ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate is CCOC(=O)C1(C)OCC=CC1(F)F.
What is the InChIKey of ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate?
The InChIKey is KPAYZFXPSRZOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3/c1-3-13-7(12)8(2)9(10,11)5-4-6-14-8/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate?
ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate has a molecular weight of 206.19 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluoro-6-methyl-2H-pyran-6-carboxylate is sourced from PubChem (CID 86690124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).