3,3,5,5,5-pentafluoro-2-methylidenepentanoate

C6H4F5O2- — CID 154432179

IUPAC3,3,5,5,5-pentafluoro-2-methylidenepentanoate
SMILESC=C(C(=O)[O-])C(F)(F)CC(F)(F)F
InChIInChI=1S/C6H5F5O2/c1-3(4(12)13)5(7,8)2-6(9,10)11/h1-2H2,(H,12,13)/p-1
InChIKeyNPACHCFVAUCTOB-UHFFFAOYSA-M
MW203.09 g/mol
LogP0.88
Rot. Bonds3

About 3,3,5,5,5-pentafluoro-2-methylidenepentanoate

3,3,5,5,5-pentafluoro-2-methylidenepentanoate (PubChem CID 154432179) has the molecular formula C6H4F5O2- and a molecular weight of 203.09 g/mol. Its IUPAC name is 3,3,5,5,5-pentafluoro-2-methylidenepentanoate.

Molecular Properties

Compound Name3,3,5,5,5-pentafluoro-2-methylidenepentanoate
PubChem CID154432179
Molecular FormulaC6H4F5O2-
Molecular Weight203.09 g/mol
Exact Mass203.01
IUPAC Name3,3,5,5,5-pentafluoro-2-methylidenepentanoate
SMILESC=C(C(=O)[O-])C(F)(F)CC(F)(F)F
InChIInChI=1S/C6H5F5O2/c1-3(4(12)13)5(7,8)2-6(9,10)11/h1-2H2,(H,12,13)/p-1
InChIKeyNPACHCFVAUCTOB-UHFFFAOYSA-M
XLogP0.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.09
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3,5,5,5-pentafluoro-2-methylidenepentanoate?
The IUPAC name of 3,3,5,5,5-pentafluoro-2-methylidenepentanoate (CID 154432179) is 3,3,5,5,5-pentafluoro-2-methylidenepentanoate.
What is the SMILES notation for 3,3,5,5,5-pentafluoro-2-methylidenepentanoate?
The canonical SMILES for 3,3,5,5,5-pentafluoro-2-methylidenepentanoate is C=C(C(=O)[O-])C(F)(F)CC(F)(F)F.
What is the InChIKey of 3,3,5,5,5-pentafluoro-2-methylidenepentanoate?
The InChIKey is NPACHCFVAUCTOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5F5O2/c1-3(4(12)13)5(7,8)2-6(9,10)11/h1-2H2,(H,12,13)/p-1.
What are the key properties of 3,3,5,5,5-pentafluoro-2-methylidenepentanoate?
3,3,5,5,5-pentafluoro-2-methylidenepentanoate has a molecular weight of 203.09 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,5-pentafluoro-2-methylidenepentanoate is sourced from PubChem (CID 154432179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).