[(E)-hex-4-enyl] 2,2,2-trifluoroacetate

C8H11F3O2 — CID 91694359

IUPAC[(E)-hex-4-enyl] 2,2,2-trifluoroacetate
SMILESC/C=C/CCCOC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-3H,4-6H2,1H3/b3-2+
InChIKeyVGZQUSPVQQXMSU-NSCUHMNNSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds4

About [(E)-hex-4-enyl] 2,2,2-trifluoroacetate

[(E)-hex-4-enyl] 2,2,2-trifluoroacetate (PubChem CID 91694359) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is [(E)-hex-4-enyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(E)-hex-4-enyl] 2,2,2-trifluoroacetate
PubChem CID91694359
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name[(E)-hex-4-enyl] 2,2,2-trifluoroacetate
SMILESC/C=C/CCCOC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-3H,4-6H2,1H3/b3-2+
InChIKeyVGZQUSPVQQXMSU-NSCUHMNNSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
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 [(E)-hex-4-enyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(E)-hex-4-enyl] 2,2,2-trifluoroacetate (CID 91694359) is [(E)-hex-4-enyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(E)-hex-4-enyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(E)-hex-4-enyl] 2,2,2-trifluoroacetate is C/C=C/CCCOC(=O)C(F)(F)F.
What is the InChIKey of [(E)-hex-4-enyl] 2,2,2-trifluoroacetate?
The InChIKey is VGZQUSPVQQXMSU-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-3H,4-6H2,1H3/b3-2+.
What are the key properties of [(E)-hex-4-enyl] 2,2,2-trifluoroacetate?
[(E)-hex-4-enyl] 2,2,2-trifluoroacetate has a molecular weight of 196.17 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-4-enyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91694359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).