[(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate

C16H19F3O2 — CID 5353140

IUPAC[(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate
SMILESCCCC/C=C/C(C)OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O2/c1-3-4-5-6-8-12(2)21-15(20)13-9-7-10-14(11-13)16(17,18)19/h6-12H,3-5H2,1-2H3/b8-6+
InChIKeyCURIZVLIDWVEPQ-SOFGYWHQSA-N
MW300.32 g/mol
LogP5.00
Rot. Bonds6

About [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate

[(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate (PubChem CID 5353140) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate
PubChem CID5353140
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name[(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate
SMILESCCCC/C=C/C(C)OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O2/c1-3-4-5-6-8-12(2)21-15(20)13-9-7-10-14(11-13)16(17,18)19/h6-12H,3-5H2,1-2H3/b8-6+
InChIKeyCURIZVLIDWVEPQ-SOFGYWHQSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 55.00
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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Related Compounds

3-methylbutan-2-yl 3-(trifluoromethyl)benzoate
CID 91726241
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 142809248
butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite
CID 91285515
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
CID 101162550
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 46790590
bromo 3-(trifluoromethyl)benzoate
CID 121344380
methyl [(E)-oct-3-en-2-yl] carbonate
CID 14170336
(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392927
(2S,3S)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392926

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate (CID 5353140) is [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate is CCCC/C=C/C(C)OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is CURIZVLIDWVEPQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-3-4-5-6-8-12(2)21-15(20)13-9-7-10-14(11-13)16(17,18)19/h6-12H,3-5H2,1-2H3/b8-6+.
What are the key properties of [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate?
[(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 300.32 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 5353140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).