methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate

C7H3F7O3 — CID 19741883

IUPACmethyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(=O)C(F)=C(F)F
InChIInChI=1S/C7H3F7O3/c1-17-5(16)7(13,14)6(11,12)3(15)2(8)4(9)10/h1H3
InChIKeyUUIXYNQEFBQOTN-UHFFFAOYSA-N
MW268.08 g/mol
LogP2.08
Rot. Bonds4

About methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate

methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate (PubChem CID 19741883) has the molecular formula C7H3F7O3 and a molecular weight of 268.08 g/mol. Its IUPAC name is methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate
PubChem CID19741883
Molecular FormulaC7H3F7O3
Molecular Weight268.08 g/mol
Exact Mass268.00
IUPAC Namemethyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(=O)C(F)=C(F)F
InChIInChI=1S/C7H3F7O3/c1-17-5(16)7(13,14)6(11,12)3(15)2(8)4(9)10/h1H3
InChIKeyUUIXYNQEFBQOTN-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate?
The IUPAC name of methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate (CID 19741883) is methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate.
What is the SMILES notation for methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate?
The canonical SMILES for methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate is COC(=O)C(F)(F)C(F)(F)C(=O)C(F)=C(F)F.
What is the InChIKey of methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate?
The InChIKey is UUIXYNQEFBQOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F7O3/c1-17-5(16)7(13,14)6(11,12)3(15)2(8)4(9)10/h1H3.
What are the key properties of methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate?
methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate has a molecular weight of 268.08 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate is sourced from PubChem (CID 19741883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).