but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene

C18H23F3O — CID 142206515

IUPACbut-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C/C(=C\C(=C)O/C(C=C(C)C)=C/C)C(F)(F)F.CC#CC
InChIInChI=1S/C14H17F3O.C4H6/c1-6-12(14(15,16)17)9-11(5)18-13(7-2)8-10(3)4;1-3-4-2/h6-9H,1,5H2,2-4H3;1-2H3/b12-9+,13-7+;
InChIKeyGFHDVQUCXMUNFI-VENFTLGASA-N
MW312.38 g/mol
LogP6.09
Rot. Bonds5

About but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene

but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene (PubChem CID 142206515) has the molecular formula C18H23F3O and a molecular weight of 312.38 g/mol. Its IUPAC name is but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Namebut-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene
PubChem CID142206515
Molecular FormulaC18H23F3O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Namebut-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C/C(=C\C(=C)O/C(C=C(C)C)=C/C)C(F)(F)F.CC#CC
InChIInChI=1S/C14H17F3O.C4H6/c1-6-12(14(15,16)17)9-11(5)18-13(7-2)8-10(3)4;1-3-4-2/h6-9H,1,5H2,2-4H3;1-2H3/b12-9+,13-7+;
InChIKeyGFHDVQUCXMUNFI-VENFTLGASA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.38
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne
CID 144911780
(3E)-5-ethyl-6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
CID 163624463
(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol
CID 143740716
(3E)-2,6-dimethyl-4-(trifluoromethyl)hepta-1,3,5-triene
CID 143951906
(3E,7Z)-5,6,9-trimethylidene-3-(trifluoromethyl)undeca-1,3,7-triene
CID 145480576
(3E,5E)-6-iodo-3-(trifluoromethyl)hepta-1,3,5-triene
CID 162565488
[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]phosphane
CID 142032731
(3E)-5-fluoro-5-methyl-3-(trifluoromethyl)hexa-1,3-diene
CID 162612401
(7Z,8E)-7-ethylidene-9-(trifluoromethyl)undeca-8,10-dien-5-ol
CID 143267835
buta-1,3-dien-2-yl acetate
CID 13155985
(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene
CID 135268108
(3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene
CID 143048353

Frequently Asked Questions

What is the IUPAC name of but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene?
The IUPAC name of but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene (CID 142206515) is but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene.
What is the SMILES notation for but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene?
The canonical SMILES for but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene is C=C/C(=C\C(=C)O/C(C=C(C)C)=C/C)C(F)(F)F.CC#CC.
What is the InChIKey of but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene?
The InChIKey is GFHDVQUCXMUNFI-VENFTLGASA-N. The full InChI is InChI=1S/C14H17F3O.C4H6/c1-6-12(14(15,16)17)9-11(5)18-13(7-2)8-10(3)4;1-3-4-2/h6-9H,1,5H2,2-4H3;1-2H3/b12-9+,13-7+;.
What are the key properties of but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene?
but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene has a molecular weight of 312.38 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;(3E)-2-[(2E)-5-methylhexa-2,4-dien-3-yl]oxy-4-(trifluoromethyl)hexa-1,3,5-triene is sourced from PubChem (CID 142206515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).