5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene

C12H15F3O — CID 162558445

IUPAC5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC/C=C/CCOC1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C12H15F3O/c1-2-3-4-8-16-11-7-5-6-10(9-11)12(13,14)15/h2-3,5-7,11H,4,8-9H2,1H3/b3-2+
InChIKeyQLEPBNSQFUVNDF-NSCUHMNNSA-N
MW232.24 g/mol
LogP3.79
Rot. Bonds4

About 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene

5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162558445) has the molecular formula C12H15F3O and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162558445
Molecular FormulaC12H15F3O
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC/C=C/CCOC1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C12H15F3O/c1-2-3-4-8-16-11-7-5-6-10(9-11)12(13,14)15/h2-3,5-7,11H,4,8-9H2,1H3/b3-2+
InChIKeyQLEPBNSQFUVNDF-NSCUHMNNSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 162558445) is 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene is C/C=C/CCOC1C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is QLEPBNSQFUVNDF-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15F3O/c1-2-3-4-8-16-11-7-5-6-10(9-11)12(13,14)15/h2-3,5-7,11H,4,8-9H2,1H3/b3-2+.
What are the key properties of 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene?
5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 232.24 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162558445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).