ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate

C10H16F2O3 — CID 86120902

IUPACethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(F)(F)CC(C)(C)C
InChIInChI=1S/C10H16F2O3/c1-5-15-8(14)7(13)10(11,12)6-9(2,3)4/h5-6H2,1-4H3
InChIKeyBMSKMGSZTINPNN-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.19
Rot. Bonds4

About ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate

ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate (PubChem CID 86120902) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate.

Molecular Properties

Compound Nameethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate
PubChem CID86120902
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Nameethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(F)(F)CC(C)(C)C
InChIInChI=1S/C10H16F2O3/c1-5-15-8(14)7(13)10(11,12)6-9(2,3)4/h5-6H2,1-4H3
InChIKeyBMSKMGSZTINPNN-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate?
The IUPAC name of ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate (CID 86120902) is ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate.
What is the SMILES notation for ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate?
The canonical SMILES for ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate is CCOC(=O)C(=O)C(F)(F)CC(C)(C)C.
What is the InChIKey of ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate?
The InChIKey is BMSKMGSZTINPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-5-15-8(14)7(13)10(11,12)6-9(2,3)4/h5-6H2,1-4H3.
What are the key properties of ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate?
ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate has a molecular weight of 222.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluoro-5,5-dimethyl-2-oxohexanoate is sourced from PubChem (CID 86120902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).