4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid

C8H6F8O2 — CID 89253061

IUPAC4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid
SMILESC=C(CC(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H6F8O2/c1-3(5(17)18)2-4(9)6(10,11)7(12,13)8(14,15)16/h4H,1-2H2,(H,17,18)
InChIKeyNGAUSWKJHYGQMQ-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.19
Rot. Bonds5

About 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid

4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid (PubChem CID 89253061) has the molecular formula C8H6F8O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid.

Molecular Properties

Compound Name4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid
PubChem CID89253061
Molecular FormulaC8H6F8O2
Molecular Weight286.12 g/mol
Exact Mass286.02
IUPAC Name4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid
SMILESC=C(CC(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H6F8O2/c1-3(5(17)18)2-4(9)6(10,11)7(12,13)8(14,15)16/h4H,1-2H2,(H,17,18)
InChIKeyNGAUSWKJHYGQMQ-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
CID 163324510
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid
CID 139595127
2-fluoro-4-methylidenepentanedioic acid
CID 87321628
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methylidenedecanoic acid
CID 87141883
carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium
CID 165364685
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid
CID 175200774
3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid
CID 87355701
5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid
CID 58823536
3,5,5,6,6,7,7,8,8,9,9,10,10,10-tetradecafluoro-2-methylidenedecanoic acid
CID 87659242
4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
CID 118871733
5,5,6,6,7,7,8,8,9,9,11,11,12,12,13,13,14,14,14-nonadecafluoro-2-methylidenetetradecanoic acid
CID 118223460

Frequently Asked Questions

What is the IUPAC name of 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid?
The IUPAC name of 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid (CID 89253061) is 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid.
What is the SMILES notation for 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid?
The canonical SMILES for 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid is C=C(CC(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid?
The InChIKey is NGAUSWKJHYGQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F8O2/c1-3(5(17)18)2-4(9)6(10,11)7(12,13)8(14,15)16/h4H,1-2H2,(H,17,18).
What are the key properties of 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid?
4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid has a molecular weight of 286.12 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid is sourced from PubChem (CID 89253061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).