3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid

C13H13F3O3 — CID 66818587

IUPAC3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid
SMILESC=CCCCOc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-2-3-4-5-19-11-7-9(12(17)18)6-10(8-11)13(14,15)16/h2,6-8H,1,3-5H2,(H,17,18)
InChIKeyKZGXMSQCKIEIMA-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.75
Rot. Bonds6

About 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid

3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid (PubChem CID 66818587) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid
PubChem CID66818587
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid
SMILESC=CCCCOc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-2-3-4-5-19-11-7-9(12(17)18)6-10(8-11)13(14,15)16/h2,6-8H,1,3-5H2,(H,17,18)
InChIKeyKZGXMSQCKIEIMA-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.75
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 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid (CID 66818587) is 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid is C=CCCCOc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid?
The InChIKey is KZGXMSQCKIEIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-2-3-4-5-19-11-7-9(12(17)18)6-10(8-11)13(14,15)16/h2,6-8H,1,3-5H2,(H,17,18).
What are the key properties of 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid?
3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid has a molecular weight of 274.24 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66818587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).