4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate

C8H5F8O2- — CID 23174814

IUPAC4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate
SMILESC=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)[O-]
InChIInChI=1S/C8H6F8O2/c1-3(4(17)18)2-6(11,12)8(15,16)7(13,14)5(9)10/h5H,1-2H2,(H,17,18)/p-1
InChIKeyYLGFQEYDJHFHEB-UHFFFAOYSA-M
MW285.11 g/mol
LogP1.85
Rot. Bonds6

About 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate

4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate (PubChem CID 23174814) has the molecular formula C8H5F8O2- and a molecular weight of 285.11 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate
PubChem CID23174814
Molecular FormulaC8H5F8O2-
Molecular Weight285.11 g/mol
Exact Mass285.02
IUPAC Name4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate
SMILESC=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)[O-]
InChIInChI=1S/C8H6F8O2/c1-3(4(17)18)2-6(11,12)8(15,16)7(13,14)5(9)10/h5H,1-2H2,(H,17,18)/p-1
InChIKeyYLGFQEYDJHFHEB-UHFFFAOYSA-M
XLogP1.85
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one
CID 87966898
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742
1,1,2,2,3,3,4,4-octafluoro-5-iodopentane
CID 2775883
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
(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 139918530
1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate
CID 54574502
2-methylidenebutanedioate;bis(rubidium(1+))
CID 18408060
2-(fluoromethyl)prop-2-enoate
CID 18790386
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 23685990
tetrakis(2,2,3,3,4,4,5,5-octafluoropentyl)boranuide
CID 22465087
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate?
The IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate (CID 23174814) is 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate.
What is the SMILES notation for 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate?
The canonical SMILES for 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate is C=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)[O-].
What is the InChIKey of 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate?
The InChIKey is YLGFQEYDJHFHEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6F8O2/c1-3(4(17)18)2-6(11,12)8(15,16)7(13,14)5(9)10/h5H,1-2H2,(H,17,18)/p-1.
What are the key properties of 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate?
4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate has a molecular weight of 285.11 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7-octafluoro-2-methylideneheptanoate is sourced from PubChem (CID 23174814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).