(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne

C10H9F3 — CID 144911780

IUPAC(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne
SMILESC=C/C(=C\C(=C)C#CC)C(F)(F)F
InChIInChI=1S/C10H9F3/c1-4-6-8(3)7-9(5-2)10(11,12)13/h5,7H,2-3H2,1H3/b9-7+
InChIKeyWTGIHFBOTXAKNV-VQHVLOKHSA-N
MW186.18 g/mol
LogP3.24
Rot. Bonds2

About (3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne

(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne (PubChem CID 144911780) has the molecular formula C10H9F3 and a molecular weight of 186.18 g/mol. Its IUPAC name is (3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne.

Molecular Properties

Compound Name(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne
PubChem CID144911780
Molecular FormulaC10H9F3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne
SMILESC=C/C(=C\C(=C)C#CC)C(F)(F)F
InChIInChI=1S/C10H9F3/c1-4-6-8(3)7-9(5-2)10(11,12)13/h5,7H,2-3H2,1H3/b9-7+
InChIKeyWTGIHFBOTXAKNV-VQHVLOKHSA-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)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne with MolForge

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

Launch Full Analysis

Related Compounds

but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene
CID 142206515
[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]phosphane
CID 142032731
(3E)-5-ethyl-6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
CID 163624463
(3E,7Z)-5,6,9-trimethylidene-3-(trifluoromethyl)undeca-1,3,7-triene
CID 145480576
(3E)-5-fluoro-5-methyl-3-(trifluoromethyl)hexa-1,3-diene
CID 162612401
(3E,5E)-6-iodo-3-(trifluoromethyl)hepta-1,3,5-triene
CID 162565488
(3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene
CID 143048353
(3E)-2,6-dimethyl-4-(trifluoromethyl)hepta-1,3,5-triene
CID 143951906
(3Z)-5-methylideneocta-1,3-dien-6-yn-2-amine
CID 145179065
(3E,5E)-7-methyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 143576225
(3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne
CID 154695464
(7Z,8E)-7-ethylidene-9-(trifluoromethyl)undeca-8,10-dien-5-ol
CID 143267835

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne?
The IUPAC name of (3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne (CID 144911780) is (3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne.
What is the SMILES notation for (3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne?
The canonical SMILES for (3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne is C=C/C(=C\C(=C)C#CC)C(F)(F)F.
What is the InChIKey of (3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne?
The InChIKey is WTGIHFBOTXAKNV-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H9F3/c1-4-6-8(3)7-9(5-2)10(11,12)13/h5,7H,2-3H2,1H3/b9-7+.
What are the key properties of (3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne?
(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-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)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne is sourced from PubChem (CID 144911780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).