methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate

C7H7F5O3 — CID 141036944

IUPACmethyl 5,5,6,6,6-pentafluoro-3-oxohexanoate
SMILESCOC(=O)CC(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O3/c1-15-5(14)2-4(13)3-6(8,9)7(10,11)12/h2-3H2,1H3
InChIKeyCQQKGNMNPVLORG-UHFFFAOYSA-N
MW234.12 g/mol
LogP1.71
Rot. Bonds4

About methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate

methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate (PubChem CID 141036944) has the molecular formula C7H7F5O3 and a molecular weight of 234.12 g/mol. Its IUPAC name is methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 5,5,6,6,6-pentafluoro-3-oxohexanoate
PubChem CID141036944
Molecular FormulaC7H7F5O3
Molecular Weight234.12 g/mol
Exact Mass234.03
IUPAC Namemethyl 5,5,6,6,6-pentafluoro-3-oxohexanoate
SMILESCOC(=O)CC(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O3/c1-15-5(14)2-4(13)3-6(8,9)7(10,11)12/h2-3H2,1H3
InChIKeyCQQKGNMNPVLORG-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

7,7,8,8,8-pentafluorooctane-3,5-dione
CID 130395599
methyl 2-(2,2,3,3,3-pentafluoropropoxy)acetate
CID 154691532
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
CID 87726616
CID 87726616
methyl 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)acetate
CID 86179501
methyl 3,3,4,4-tetrafluorobutanoate
CID 131228830
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
methyl 2,2,5,5,6,6,9,9,10,10,10-undecafluorodecanoate
CID 87161863
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate
CID 146013735
methyl 3,3,4,4,4-pentafluorobutyl carbonate
CID 154933839

Frequently Asked Questions

What is the IUPAC name of methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate?
The IUPAC name of methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate (CID 141036944) is methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate.
What is the SMILES notation for methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate?
The canonical SMILES for methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate is COC(=O)CC(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate?
The InChIKey is CQQKGNMNPVLORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O3/c1-15-5(14)2-4(13)3-6(8,9)7(10,11)12/h2-3H2,1H3.
What are the key properties of methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate?
methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate has a molecular weight of 234.12 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate is sourced from PubChem (CID 141036944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).