methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate

C9H9F8NO4 — CID 13173285

IUPACmethyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate
SMILESCOC(=O)C(O)(NC(C)=O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H9F8NO4/c1-3(19)18-7(21,5(20)22-2)9(16,17)8(14,15)6(12,13)4(10)11/h4,21H,1-2H3,(H,18,19)
InChIKeyGHLJMODRZSCBSF-UHFFFAOYSA-N
MW347.16 g/mol
LogP1.16
Rot. Bonds6

About methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate

methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate (PubChem CID 13173285) has the molecular formula C9H9F8NO4 and a molecular weight of 347.16 g/mol. Its IUPAC name is methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate
PubChem CID13173285
Molecular FormulaC9H9F8NO4
Molecular Weight347.16 g/mol
Exact Mass347.04
IUPAC Namemethyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate
SMILESCOC(=O)C(O)(NC(C)=O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H9F8NO4/c1-3(19)18-7(21,5(20)22-2)9(16,17)8(14,15)6(12,13)4(10)11/h4,21H,1-2H3,(H,18,19)
InChIKeyGHLJMODRZSCBSF-UHFFFAOYSA-N
XLogP1.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate?
The IUPAC name of methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate (CID 13173285) is methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate.
What is the SMILES notation for methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate?
The canonical SMILES for methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate is COC(=O)C(O)(NC(C)=O)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate?
The InChIKey is GHLJMODRZSCBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F8NO4/c1-3(19)18-7(21,5(20)22-2)9(16,17)8(14,15)6(12,13)4(10)11/h4,21H,1-2H3,(H,18,19).
What are the key properties of methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate?
methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate has a molecular weight of 347.16 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate is sourced from PubChem (CID 13173285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).