(E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid

C6H5F5O2 — CID 139026820

IUPAC(E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5O2/c1-3(2-4(12)13)5(7,8)6(9,10)11/h2H,1H3,(H,12,13)/b3-2+
InChIKeyAIMGIZANJZSIPW-NSCUHMNNSA-N
MW204.09 g/mol
LogP2.21
Rot. Bonds2

About (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid

(E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid (PubChem CID 139026820) has the molecular formula C6H5F5O2 and a molecular weight of 204.09 g/mol. Its IUPAC name is (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid
PubChem CID139026820
Molecular FormulaC6H5F5O2
Molecular Weight204.09 g/mol
Exact Mass204.02
IUPAC Name(E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5O2/c1-3(2-4(12)13)5(7,8)6(9,10)11/h2H,1H3,(H,12,13)/b3-2+
InChIKeyAIMGIZANJZSIPW-NSCUHMNNSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.09
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid?
The IUPAC name of (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid (CID 139026820) is (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid is C/C(=C\C(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid?
The InChIKey is AIMGIZANJZSIPW-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H5F5O2/c1-3(2-4(12)13)5(7,8)6(9,10)11/h2H,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid?
(E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid has a molecular weight of 204.09 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid is sourced from PubChem (CID 139026820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).