(5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal

C12H15F3O2 — CID 166967658

IUPAC(5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal
SMILESC=CCCC(C=O)=CC/C=C(\C)OC(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-3-4-7-11(9-16)8-5-6-10(2)17-12(13,14)15/h3,6,8-9H,1,4-5,7H2,2H3/b10-6+,11-8?
InChIKeyVKFNIZYRBYATKS-KOXXHKMXSA-N
MW248.24 g/mol
LogP3.91
Rot. Bonds7

About (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal

(5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal (PubChem CID 166967658) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal.

Molecular Properties

Compound Name(5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal
PubChem CID166967658
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name(5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal
SMILESC=CCCC(C=O)=CC/C=C(\C)OC(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-3-4-7-11(9-16)8-5-6-10(2)17-12(13,14)15/h3,6,8-9H,1,4-5,7H2,2H3/b10-6+,11-8?
InChIKeyVKFNIZYRBYATKS-KOXXHKMXSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.91
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal?
The IUPAC name of (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal (CID 166967658) is (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal.
What is the SMILES notation for (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal?
The canonical SMILES for (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal is C=CCCC(C=O)=CC/C=C(\C)OC(F)(F)F.
What is the InChIKey of (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal?
The InChIKey is VKFNIZYRBYATKS-KOXXHKMXSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-3-4-7-11(9-16)8-5-6-10(2)17-12(13,14)15/h3,6,8-9H,1,4-5,7H2,2H3/b10-6+,11-8?.
What are the key properties of (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal?
(5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal has a molecular weight of 248.24 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal is sourced from PubChem (CID 166967658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).