2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid

C7H7F5O3 — CID 21390094

IUPAC2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid
SMILESC=C(C(=O)O)C(C)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O3/c1-3(5(13)14)4(2)15-7(11,12)6(8,9)10/h4H,1H2,2H3,(H,13,14)
InChIKeyDCYFNMMPHJWLRG-UHFFFAOYSA-N
MW234.12 g/mol
LogP2.19
Rot. Bonds4

About 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid

2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid (PubChem CID 21390094) has the molecular formula C7H7F5O3 and a molecular weight of 234.12 g/mol. Its IUPAC name is 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid.

Molecular Properties

Compound Name2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid
PubChem CID21390094
Molecular FormulaC7H7F5O3
Molecular Weight234.12 g/mol
Exact Mass234.03
IUPAC Name2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid
SMILESC=C(C(=O)O)C(C)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O3/c1-3(5(13)14)4(2)15-7(11,12)6(8,9)10/h4H,1H2,2H3,(H,13,14)
InChIKeyDCYFNMMPHJWLRG-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 52.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid?
The IUPAC name of 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid (CID 21390094) is 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid.
What is the SMILES notation for 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid?
The canonical SMILES for 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid is C=C(C(=O)O)C(C)OC(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid?
The InChIKey is DCYFNMMPHJWLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O3/c1-3(5(13)14)4(2)15-7(11,12)6(8,9)10/h4H,1H2,2H3,(H,13,14).
What are the key properties of 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid?
2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid has a molecular weight of 234.12 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(1,1,2,2,2-pentafluoroethoxy)butanoic acid is sourced from PubChem (CID 21390094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).