5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid

C7H7F5O2 — CID 18398515

IUPAC5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid
SMILESC=C(CCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F5O2/c1-4(5(13)14)2-3-6(8,9)7(10,11)12/h1-3H2,(H,13,14)
InChIKeyJWZUHMVWUVIKAS-UHFFFAOYSA-N
MW218.12 g/mol
LogP2.61
Rot. Bonds4

About 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid

5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid (PubChem CID 18398515) has the molecular formula C7H7F5O2 and a molecular weight of 218.12 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid.

Molecular Properties

Compound Name5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid
PubChem CID18398515
Molecular FormulaC7H7F5O2
Molecular Weight218.12 g/mol
Exact Mass218.04
IUPAC Name5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid
SMILESC=C(CCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F5O2/c1-4(5(13)14)2-3-6(8,9)7(10,11)12/h1-3H2,(H,13,14)
InChIKeyJWZUHMVWUVIKAS-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 52.61
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 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid?
The IUPAC name of 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid (CID 18398515) is 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid.
What is the SMILES notation for 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid?
The canonical SMILES for 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid is C=C(CCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid?
The InChIKey is JWZUHMVWUVIKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O2/c1-4(5(13)14)2-3-6(8,9)7(10,11)12/h1-3H2,(H,13,14).
What are the key properties of 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid?
5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid has a molecular weight of 218.12 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluoro-2-methylidenehexanoic acid is sourced from PubChem (CID 18398515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).