4,4,4-trifluoro-3-pent-4-enoxybutanoic acid

C9H13F3O3 — CID 79114623

IUPAC4,4,4-trifluoro-3-pent-4-enoxybutanoic acid
SMILESC=CCCCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-2-3-4-5-15-7(6-8(13)14)9(10,11)12/h2,7H,1,3-6H2,(H,13,14)
InChIKeyBCFCSQNTOKWMKN-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.37
Rot. Bonds7

About 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid

4,4,4-trifluoro-3-pent-4-enoxybutanoic acid (PubChem CID 79114623) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pent-4-enoxybutanoic acid
PubChem CID79114623
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name4,4,4-trifluoro-3-pent-4-enoxybutanoic acid
SMILESC=CCCCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-2-3-4-5-15-7(6-8(13)14)9(10,11)12/h2,7H,1,3-6H2,(H,13,14)
InChIKeyBCFCSQNTOKWMKN-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid (CID 79114623) is 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid is C=CCCCOC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid?
The InChIKey is BCFCSQNTOKWMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-2-3-4-5-15-7(6-8(13)14)9(10,11)12/h2,7H,1,3-6H2,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid?
4,4,4-trifluoro-3-pent-4-enoxybutanoic acid has a molecular weight of 226.19 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-pent-4-enoxybutanoic acid is sourced from PubChem (CID 79114623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).