5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid

C11H8F12O2 — CID 57169672

IUPAC5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid
SMILESCC(=CCC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H8F12O2/c1-4(5(24)25)2-3-7(13,9(15,16)17)6(12)8(14,10(18,19)20)11(21,22)23/h2,6H,3H2,1H3,(H,24,25)
InChIKeyQEKFNUMIKUGKAN-UHFFFAOYSA-N
MW400.16 g/mol
LogP4.85
Rot. Bonds5

About 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid

5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid (PubChem CID 57169672) has the molecular formula C11H8F12O2 and a molecular weight of 400.16 g/mol. Its IUPAC name is 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid.

Molecular Properties

Compound Name5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid
PubChem CID57169672
Molecular FormulaC11H8F12O2
Molecular Weight400.16 g/mol
Exact Mass400.03
IUPAC Name5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid
SMILESCC(=CCC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H8F12O2/c1-4(5(24)25)2-3-7(13,9(15,16)17)6(12)8(14,10(18,19)20)11(21,22)23/h2,6H,3H2,1H3,(H,24,25)
InChIKeyQEKFNUMIKUGKAN-UHFFFAOYSA-N
XLogP4.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.16
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid?
The IUPAC name of 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid (CID 57169672) is 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid.
What is the SMILES notation for 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid?
The canonical SMILES for 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid is CC(=CCC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid?
The InChIKey is QEKFNUMIKUGKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F12O2/c1-4(5(24)25)2-3-7(13,9(15,16)17)6(12)8(14,10(18,19)20)11(21,22)23/h2,6H,3H2,1H3,(H,24,25).
What are the key properties of 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid?
5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid has a molecular weight of 400.16 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,8,8-hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid is sourced from PubChem (CID 57169672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).