(4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid

C15H17NO3 — CID 44715282

IUPAC(4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid
SMILESC/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1
InChIInChI=1S/C15H17NO3/c1-2-3-4-5-14(10-15(18)19)16-13-8-6-12(11-17)7-9-13/h2-9,11,14,16H,10H2,1H3,(H,18,19)/b3-2+,5-4+
InChIKeyAUFWENFXRHUNPX-MQQKCMAXSA-N
MW259.31 g/mol
LogP2.89
Rot. Bonds7

About (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid

(4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid (PubChem CID 44715282) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid.

Molecular Properties

Compound Name(4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid
PubChem CID44715282
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid
SMILESC/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1
InChIInChI=1S/C15H17NO3/c1-2-3-4-5-14(10-15(18)19)16-13-8-6-12(11-17)7-9-13/h2-9,11,14,16H,10H2,1H3,(H,18,19)/b3-2+,5-4+
InChIKeyAUFWENFXRHUNPX-MQQKCMAXSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid?
The IUPAC name of (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid (CID 44715282) is (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid.
What is the SMILES notation for (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid?
The canonical SMILES for (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid is C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1.
What is the InChIKey of (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid?
The InChIKey is AUFWENFXRHUNPX-MQQKCMAXSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-3-4-5-14(10-15(18)19)16-13-8-6-12(11-17)7-9-13/h2-9,11,14,16H,10H2,1H3,(H,18,19)/b3-2+,5-4+.
What are the key properties of (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid?
(4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-3-(4-formylanilino)octa-4,6-dienoic acid is sourced from PubChem (CID 44715282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).