[(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate

C11H13F3O2 — CID 135081037

IUPAC[(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate
SMILESC/C(=C\OC(=O)C(F)(F)F)C1=CCCCC1
InChIInChI=1S/C11H13F3O2/c1-8(9-5-3-2-4-6-9)7-16-10(15)11(12,13)14/h5,7H,2-4,6H2,1H3/b8-7+
InChIKeySHYQPGZSORIVTL-BQYQJAHWSA-N
MW234.22 g/mol
LogP3.50
Rot. Bonds2

About [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate

[(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate (PubChem CID 135081037) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate
PubChem CID135081037
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name[(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate
SMILESC/C(=C\OC(=O)C(F)(F)F)C1=CCCCC1
InChIInChI=1S/C11H13F3O2/c1-8(9-5-3-2-4-6-9)7-16-10(15)11(12,13)14/h5,7H,2-4,6H2,1H3/b8-7+
InChIKeySHYQPGZSORIVTL-BQYQJAHWSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate (CID 135081037) is [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate is C/C(=C\OC(=O)C(F)(F)F)C1=CCCCC1.
What is the InChIKey of [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate?
The InChIKey is SHYQPGZSORIVTL-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H13F3O2/c1-8(9-5-3-2-4-6-9)7-16-10(15)11(12,13)14/h5,7H,2-4,6H2,1H3/b8-7+.
What are the key properties of [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate?
[(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate has a molecular weight of 234.22 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(cyclohexen-1-yl)prop-1-enyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135081037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).