(3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne

C10H9F3 — CID 170403095

IUPAC(3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne
SMILESC#C/C(=C\C=C(/C)C=C)C(F)(F)F
InChIInChI=1S/C10H9F3/c1-4-8(3)6-7-9(5-2)10(11,12)13/h2,4,6-7H,1H2,3H3/b8-6+,9-7+
InChIKeyVNVMGLDLBDKXTQ-CDJQDVQCSA-N
MW186.18 g/mol
LogP3.24
Rot. Bonds2

About (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne

(3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne (PubChem CID 170403095) has the molecular formula C10H9F3 and a molecular weight of 186.18 g/mol. Its IUPAC name is (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne.

Molecular Properties

Compound Name(3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne
PubChem CID170403095
Molecular FormulaC10H9F3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name(3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne
SMILESC#C/C(=C\C=C(/C)C=C)C(F)(F)F
InChIInChI=1S/C10H9F3/c1-4-8(3)6-7-9(5-2)10(11,12)13/h2,4,6-7H,1H2,3H3/b8-6+,9-7+
InChIKeyVNVMGLDLBDKXTQ-CDJQDVQCSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne?
The IUPAC name of (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne (CID 170403095) is (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne.
What is the SMILES notation for (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne?
The canonical SMILES for (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne is C#C/C(=C\C=C(/C)C=C)C(F)(F)F.
What is the InChIKey of (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne?
The InChIKey is VNVMGLDLBDKXTQ-CDJQDVQCSA-N. The full InChI is InChI=1S/C10H9F3/c1-4-8(3)6-7-9(5-2)10(11,12)13/h2,4,6-7H,1H2,3H3/b8-6+,9-7+.
What are the key properties of (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne?
(3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne has a molecular weight of 186.18 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-methyl-6-(trifluoromethyl)octa-1,3,5-trien-7-yne is sourced from PubChem (CID 170403095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).