(1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene

C12H14F6O — CID 143348736

IUPAC(1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene
SMILESC=CC(/C=C/C=C/OC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c1-4-10(11(13,14)15,12(16,17)18)7-5-6-8-19-9(2)3/h4-9H,1H2,2-3H3/b7-5+,8-6+
InChIKeyBDJNTGVJANEVML-KQQUZDAGSA-N
MW288.23 g/mol
LogP4.78
Rot. Bonds5

About (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene

(1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene (PubChem CID 143348736) has the molecular formula C12H14F6O and a molecular weight of 288.23 g/mol. Its IUPAC name is (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene.

Molecular Properties

Compound Name(1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene
PubChem CID143348736
Molecular FormulaC12H14F6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name(1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene
SMILESC=CC(/C=C/C=C/OC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c1-4-10(11(13,14)15,12(16,17)18)7-5-6-8-19-9(2)3/h4-9H,1H2,2-3H3/b7-5+,8-6+
InChIKeyBDJNTGVJANEVML-KQQUZDAGSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene?
The IUPAC name of (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene (CID 143348736) is (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene.
What is the SMILES notation for (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene?
The canonical SMILES for (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene is C=CC(/C=C/C=C/OC(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene?
The InChIKey is BDJNTGVJANEVML-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H14F6O/c1-4-10(11(13,14)15,12(16,17)18)7-5-6-8-19-9(2)3/h4-9H,1H2,2-3H3/b7-5+,8-6+.
What are the key properties of (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene?
(1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene has a molecular weight of 288.23 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-propan-2-yloxy-5,5-bis(trifluoromethyl)hepta-1,3,6-triene is sourced from PubChem (CID 143348736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).