3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

C12H13F3O4 — CID 91471459

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESO=C(O)CC(OC(=O)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C12H13F3O4/c13-12(14,15)11(18)19-9(5-10(16)17)8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2,(H,16,17)
InChIKeyHKNHXXPXKICPQV-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.15
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 91471459) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID91471459
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESO=C(O)CC(OC(=O)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C12H13F3O4/c13-12(14,15)11(18)19-9(5-10(16)17)8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2,(H,16,17)
InChIKeyHKNHXXPXKICPQV-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 91471459) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is O=C(O)CC(OC(=O)C(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is HKNHXXPXKICPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c13-12(14,15)11(18)19-9(5-10(16)17)8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2,(H,16,17).
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 278.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 91471459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).