3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione

C8HF9O3 — CID 88927792

IUPAC3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=O
InChIInChI=1S/C8HF9O3/c9-5(10,1-2(18)4(20)3(1)19)6(11,12)7(13,14)8(15,16)17/h18H
InChIKeyFTIOZTARBRGBNF-UHFFFAOYSA-N
MW316.08 g/mol
LogP1.91
Rot. Bonds3

About 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione

3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione (PubChem CID 88927792) has the molecular formula C8HF9O3 and a molecular weight of 316.08 g/mol. Its IUPAC name is 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione
PubChem CID88927792
Molecular FormulaC8HF9O3
Molecular Weight316.08 g/mol
Exact Mass315.98
IUPAC Name3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=O
InChIInChI=1S/C8HF9O3/c9-5(10,1-2(18)4(20)3(1)19)6(11,12)7(13,14)8(15,16)17/h18H
InChIKeyFTIOZTARBRGBNF-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.08
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione (CID 88927792) is 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione is O=c1c(O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=O.
What is the InChIKey of 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione?
The InChIKey is FTIOZTARBRGBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF9O3/c9-5(10,1-2(18)4(20)3(1)19)6(11,12)7(13,14)8(15,16)17/h18H.
What are the key properties of 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione?
3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione has a molecular weight of 316.08 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88927792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).