ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene

C12H20F4O — CID 143344333

IUPACethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene
SMILESCC.CC/C(F)=C(\C=C(/C)CC)OC(F)(F)F
InChIInChI=1S/C10H14F4O.C2H6/c1-4-7(3)6-9(8(11)5-2)15-10(12,13)14;1-2/h6H,4-5H2,1-3H3;1-2H3/b7-6+,9-8-;
InChIKeyMTWMEGFSIHXHQB-CUOMSEFISA-N
MW256.28 g/mol
LogP5.50
Rot. Bonds4

About ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene

ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene (PubChem CID 143344333) has the molecular formula C12H20F4O and a molecular weight of 256.28 g/mol. Its IUPAC name is ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene.

Molecular Properties

Compound Nameethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene
PubChem CID143344333
Molecular FormulaC12H20F4O
Molecular Weight256.28 g/mol
Exact Mass256.15
IUPAC Nameethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene
SMILESCC.CC/C(F)=C(\C=C(/C)CC)OC(F)(F)F
InChIInChI=1S/C10H14F4O.C2H6/c1-4-7(3)6-9(8(11)5-2)15-10(12,13)14;1-2/h6H,4-5H2,1-3H3;1-2H3/b7-6+,9-8-;
InChIKeyMTWMEGFSIHXHQB-CUOMSEFISA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.28
LogP ≤ 55.50
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene?
The IUPAC name of ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene (CID 143344333) is ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene.
What is the SMILES notation for ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene?
The canonical SMILES for ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene is CC.CC/C(F)=C(\C=C(/C)CC)OC(F)(F)F.
What is the InChIKey of ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene?
The InChIKey is MTWMEGFSIHXHQB-CUOMSEFISA-N. The full InChI is InChI=1S/C10H14F4O.C2H6/c1-4-7(3)6-9(8(11)5-2)15-10(12,13)14;1-2/h6H,4-5H2,1-3H3;1-2H3/b7-6+,9-8-;.
What are the key properties of ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene?
ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene has a molecular weight of 256.28 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene is sourced from PubChem (CID 143344333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).