(2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal

C9H9F3O2 — CID 146602438

IUPAC(2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal
SMILESC=C/C(C=O)=C\C=C(/C)OC(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-3-8(6-13)5-4-7(2)14-9(10,11)12/h3-6H,1H2,2H3/b7-4+,8-5+
InChIKeyYMOUHMHFJGRPKL-NSLJXJERSA-N
MW206.16 g/mol
LogP2.74
Rot. Bonds4

About (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal

(2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal (PubChem CID 146602438) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal
PubChem CID146602438
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name(2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal
SMILESC=C/C(C=O)=C\C=C(/C)OC(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-3-8(6-13)5-4-7(2)14-9(10,11)12/h3-6H,1H2,2H3/b7-4+,8-5+
InChIKeyYMOUHMHFJGRPKL-NSLJXJERSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal?
The IUPAC name of (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal (CID 146602438) is (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal.
What is the SMILES notation for (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal?
The canonical SMILES for (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal is C=C/C(C=O)=C\C=C(/C)OC(F)(F)F.
What is the InChIKey of (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal?
The InChIKey is YMOUHMHFJGRPKL-NSLJXJERSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-3-8(6-13)5-4-7(2)14-9(10,11)12/h3-6H,1H2,2H3/b7-4+,8-5+.
What are the key properties of (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal?
(2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal has a molecular weight of 206.16 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenyl-5-(trifluoromethoxy)hexa-2,4-dienal is sourced from PubChem (CID 146602438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).