(E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid

C8H11F3O3 — CID 82786841

IUPAC(E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COCCCC(F)(F)F
InChIInChI=1S/C8H11F3O3/c9-8(10,11)4-2-6-14-5-1-3-7(12)13/h1,3H,2,4-6H2,(H,12,13)/b3-1+
InChIKeyQESXBUITJJGFHA-HNQUOIGGSA-N
MW212.17 g/mol
LogP1.99
Rot. Bonds6

About (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid

(E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid (PubChem CID 82786841) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid
PubChem CID82786841
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name(E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COCCCC(F)(F)F
InChIInChI=1S/C8H11F3O3/c9-8(10,11)4-2-6-14-5-1-3-7(12)13/h1,3H,2,4-6H2,(H,12,13)/b3-1+
InChIKeyQESXBUITJJGFHA-HNQUOIGGSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid (CID 82786841) is (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid is O=C(O)/C=C/COCCCC(F)(F)F.
What is the InChIKey of (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid?
The InChIKey is QESXBUITJJGFHA-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H11F3O3/c9-8(10,11)4-2-6-14-5-1-3-7(12)13/h1,3H,2,4-6H2,(H,12,13)/b3-1+.
What are the key properties of (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid?
(E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid has a molecular weight of 212.17 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid is sourced from PubChem (CID 82786841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).