2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol

C11H14F6O2 — CID 143862894

IUPAC2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol
SMILESCC/C(=C\C(=C/COCCO)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O2/c1-2-8(10(12,13)14)7-9(11(15,16)17)3-5-19-6-4-18/h3,7,18H,2,4-6H2,1H3/b8-7+,9-3+
InChIKeyQPZVJIKHCLUXJL-JFZQOVMVSA-N
MW292.22 g/mol
LogP3.38
Rot. Bonds6

About 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol

2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol (PubChem CID 143862894) has the molecular formula C11H14F6O2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol.

Molecular Properties

Compound Name2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol
PubChem CID143862894
Molecular FormulaC11H14F6O2
Molecular Weight292.22 g/mol
Exact Mass292.09
IUPAC Name2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol
SMILESCC/C(=C\C(=C/COCCO)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O2/c1-2-8(10(12,13)14)7-9(11(15,16)17)3-5-19-6-4-18/h3,7,18H,2,4-6H2,1H3/b8-7+,9-3+
InChIKeyQPZVJIKHCLUXJL-JFZQOVMVSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol?
The IUPAC name of 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol (CID 143862894) is 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol.
What is the SMILES notation for 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol?
The canonical SMILES for 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol is CC/C(=C\C(=C/COCCO)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol?
The InChIKey is QPZVJIKHCLUXJL-JFZQOVMVSA-N. The full InChI is InChI=1S/C11H14F6O2/c1-2-8(10(12,13)14)7-9(11(15,16)17)3-5-19-6-4-18/h3,7,18H,2,4-6H2,1H3/b8-7+,9-3+.
What are the key properties of 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol?
2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol has a molecular weight of 292.22 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4-dienoxy]ethanol is sourced from PubChem (CID 143862894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).