ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate

C9H16F2O4 — CID 116503136

IUPACethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)C(C)COC
InChIInChI=1S/C9H16F2O4/c1-4-15-8(13)9(10,11)7(12)6(2)5-14-3/h6-7,12H,4-5H2,1-3H3
InChIKeyFZSKBMOWBIAOSG-UHFFFAOYSA-N
MW226.22 g/mol
LogP0.83
Rot. Bonds6

About ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate

ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate (PubChem CID 116503136) has the molecular formula C9H16F2O4 and a molecular weight of 226.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate
PubChem CID116503136
Molecular FormulaC9H16F2O4
Molecular Weight226.22 g/mol
Exact Mass226.10
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)C(C)COC
InChIInChI=1S/C9H16F2O4/c1-4-15-8(13)9(10,11)7(12)6(2)5-14-3/h6-7,12H,4-5H2,1-3H3
InChIKeyFZSKBMOWBIAOSG-UHFFFAOYSA-N
XLogP0.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate (CID 116503136) is ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate is CCOC(=O)C(F)(F)C(O)C(C)COC.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate?
The InChIKey is FZSKBMOWBIAOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O4/c1-4-15-8(13)9(10,11)7(12)6(2)5-14-3/h6-7,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate?
ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate has a molecular weight of 226.22 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-5-methoxy-4-methylpentanoate is sourced from PubChem (CID 116503136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).