(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal

C13H15NO — CID 6004359

IUPAC(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal
SMILESCN(C)c1ccc(/C=C/C=C/C=O)cc1
InChIInChI=1S/C13H15NO/c1-14(2)13-9-7-12(8-10-13)6-4-3-5-11-15/h3-11H,1-2H3/b5-3+,6-4+
InChIKeyJYHAOJGBXVCDOC-GGWOSOGESA-N
MW201.27 g/mol
LogP2.52
Rot. Bonds4

About (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal

(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal (PubChem CID 6004359) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal
PubChem CID6004359
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal
SMILESCN(C)c1ccc(/C=C/C=C/C=O)cc1
InChIInChI=1S/C13H15NO/c1-14(2)13-9-7-12(8-10-13)6-4-3-5-11-15/h3-11H,1-2H3/b5-3+,6-4+
InChIKeyJYHAOJGBXVCDOC-GGWOSOGESA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal?
The IUPAC name of (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal (CID 6004359) is (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal is CN(C)c1ccc(/C=C/C=C/C=O)cc1.
What is the InChIKey of (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal?
The InChIKey is JYHAOJGBXVCDOC-GGWOSOGESA-N. The full InChI is InChI=1S/C13H15NO/c1-14(2)13-9-7-12(8-10-13)6-4-3-5-11-15/h3-11H,1-2H3/b5-3+,6-4+.
What are the key properties of (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal?
(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal has a molecular weight of 201.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienal is sourced from PubChem (CID 6004359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).