(3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane

C12H19F3O — CID 169142514

IUPAC(3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane
SMILESC=C(/C=C(\C)C(=C)C)COC(F)(F)F.CC
InChIInChI=1S/C10H13F3O.C2H6/c1-7(2)9(4)5-8(3)6-14-10(11,12)13;1-2/h5H,1,3,6H2,2,4H3;1-2H3/b9-5+;
InChIKeyYSTZEMYNHGOPKO-SZKNIZGXSA-N
MW236.28 g/mol
LogP4.63
Rot. Bonds4

About (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane

(3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane (PubChem CID 169142514) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane
PubChem CID169142514
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name(3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane
SMILESC=C(/C=C(\C)C(=C)C)COC(F)(F)F.CC
InChIInChI=1S/C10H13F3O.C2H6/c1-7(2)9(4)5-8(3)6-14-10(11,12)13;1-2/h5H,1,3,6H2,2,4H3;1-2H3/b9-5+;
InChIKeyYSTZEMYNHGOPKO-SZKNIZGXSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethoxymethyl)buta-1,3-diene
CID 59097403
(NZ)-N-[(3E)-1,1,1-trifluoro-4,5-dimethylhexa-3,5-dien-2-ylidene]hydroxylamine
CID 169488452
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
(3Z)-5-ethoxy-2,3-dimethylhexa-1,3,5-triene
CID 143876381
(3E)-4,5-dimethylhexa-1,3,5-triene-2-thiol
CID 176921719
[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]benzene
CID 143856849
2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene
CID 142991332
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
2-(bromomethyl)-3,3,3-trifluoroprop-1-ene;methyl acetate
CID 75529888
(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene
CID 135268108
4-bromo-1,1,1-trifluoro-2-methylbut-2-ene
CID 54541148
1-bromo-2-(trifluoromethoxy)ethane
CID 12846025

Frequently Asked Questions

What is the IUPAC name of (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane?
The IUPAC name of (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane (CID 169142514) is (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane.
What is the SMILES notation for (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane?
The canonical SMILES for (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane is C=C(/C=C(\C)C(=C)C)COC(F)(F)F.CC.
What is the InChIKey of (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane?
The InChIKey is YSTZEMYNHGOPKO-SZKNIZGXSA-N. The full InChI is InChI=1S/C10H13F3O.C2H6/c1-7(2)9(4)5-8(3)6-14-10(11,12)13;1-2/h5H,1,3,6H2,2,4H3;1-2H3/b9-5+;.
What are the key properties of (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane?
(3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane has a molecular weight of 236.28 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,3-dimethyl-5-(trifluoromethoxymethyl)hexa-1,3,5-triene;ethane is sourced from PubChem (CID 169142514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).