(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one

C6H4F6O2 — CID 134899533

IUPAC(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one
SMILESC/C(C(=O)C(F)(F)F)=C(/O)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2(3(13)5(7,8)9)4(14)6(10,11)12/h13H,1H3/b3-2-
InChIKeyKRHWIUCTCZMZDK-IHWYPQMZSA-N
MW222.08 g/mol
LogP2.51
Rot. Bonds1

About (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one (PubChem CID 134899533) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one
PubChem CID134899533
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one
SMILESC/C(C(=O)C(F)(F)F)=C(/O)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2(3(13)5(7,8)9)4(14)6(10,11)12/h13H,1H3/b3-2-
InChIKeyKRHWIUCTCZMZDK-IHWYPQMZSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one?
The IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one (CID 134899533) is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one?
The canonical SMILES for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one is C/C(C(=O)C(F)(F)F)=C(/O)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one?
The InChIKey is KRHWIUCTCZMZDK-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H4F6O2/c1-2(3(13)5(7,8)9)4(14)6(10,11)12/h13H,1H3/b3-2-.
What are the key properties of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one?
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one has a molecular weight of 222.08 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one is sourced from PubChem (CID 134899533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).