ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene

C11H17F3O — CID 142198153

IUPACethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C/COC(F)(F)F.CC
InChIInChI=1S/C9H11F3O.C2H6/c1-3-5-8(2)6-4-7-13-9(10,11)12;1-2/h3-6H,1,7H2,2H3;1-2H3/b6-4-,8-5-;
InChIKeyQDOMQMZRXFLTAT-DFLGPFLZSA-N
MW222.25 g/mol
LogP4.24
Rot. Bonds4

About ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene

ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene (PubChem CID 142198153) has the molecular formula C11H17F3O and a molecular weight of 222.25 g/mol. Its IUPAC name is ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene
PubChem CID142198153
Molecular FormulaC11H17F3O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Nameethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C/COC(F)(F)F.CC
InChIInChI=1S/C9H11F3O.C2H6/c1-3-5-8(2)6-4-7-13-9(10,11)12;1-2/h3-6H,1,7H2,2H3;1-2H3/b6-4-,8-5-;
InChIKeyQDOMQMZRXFLTAT-DFLGPFLZSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene?
The IUPAC name of ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene (CID 142198153) is ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene.
What is the SMILES notation for ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene?
The canonical SMILES for ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene is C=C/C=C(C)\C=C/COC(F)(F)F.CC.
What is the InChIKey of ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene?
The InChIKey is QDOMQMZRXFLTAT-DFLGPFLZSA-N. The full InChI is InChI=1S/C9H11F3O.C2H6/c1-3-5-8(2)6-4-7-13-9(10,11)12;1-2/h3-6H,1,7H2,2H3;1-2H3/b6-4-,8-5-;.
What are the key properties of ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene?
ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene has a molecular weight of 222.25 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene is sourced from PubChem (CID 142198153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).