[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene

C34H38F6 — CID 159391346

IUPAC[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene
SMILESCCCC/C(CC)=C(\C#Cc1ccccc1)C(F)(F)F.CCCC/C(CC)=C(\C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/2C17H19F3/c2*1-3-5-11-15(4-2)16(17(18,19)20)13-12-14-9-7-6-8-10-14/h2*6-10H,3-5,11H2,1-2H3/b2*16-15+
InChIKeyLMDPYISJICIZKH-STPNLYBRSA-N
MW560.67 g/mol
LogP10.99
Rot. Bonds8

About [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene

[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene (PubChem CID 159391346) has the molecular formula C34H38F6 and a molecular weight of 560.67 g/mol. Its IUPAC name is [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene
PubChem CID159391346
Molecular FormulaC34H38F6
Molecular Weight560.67 g/mol
Exact Mass560.29
IUPAC Name[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene
SMILESCCCC/C(CC)=C(\C#Cc1ccccc1)C(F)(F)F.CCCC/C(CC)=C(\C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/2C17H19F3/c2*1-3-5-11-15(4-2)16(17(18,19)20)13-12-14-9-7-6-8-10-14/h2*6-10H,3-5,11H2,1-2H3/b2*16-15+
InChIKeyLMDPYISJICIZKH-STPNLYBRSA-N
XLogP10.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 15321242
[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene
CID 102375518
(3S)-3-ethyl-1-phenylhept-1-yn-3-ol
CID 7010443
1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine
CID 102428527
5,5,5-trifluoro-1-phenylpent-1-yn-3-one
CID 130137128
butyl 3-phenylprop-2-ynoate
CID 11769566
N-butyl-3-phenylprop-2-ynamide
CID 141247412
[(Z)-3-ethyl-4-methyldec-3-en-1,5-diynyl]benzene
CID 11807093
N-hexyl-3-phenylprop-2-ynamide
CID 155936824
tridec-1-ynylbenzene
CID 19991064
methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
CID 10331988

Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene?
The IUPAC name of [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene (CID 159391346) is [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene.
What is the SMILES notation for [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene?
The canonical SMILES for [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene is CCCC/C(CC)=C(\C#Cc1ccccc1)C(F)(F)F.CCCC/C(CC)=C(\C#Cc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene?
The InChIKey is LMDPYISJICIZKH-STPNLYBRSA-N. The full InChI is InChI=1S/2C17H19F3/c2*1-3-5-11-15(4-2)16(17(18,19)20)13-12-14-9-7-6-8-10-14/h2*6-10H,3-5,11H2,1-2H3/b2*16-15+.
What are the key properties of [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene?
[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene has a molecular weight of 560.67 g/mol, XLogP of 10.99, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene is sourced from PubChem (CID 159391346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).