(2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal

C8H11NO — CID 20734746

IUPAC(2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal
SMILESCN/C=C/C=C/C=C/C=O
InChIInChI=1S/C8H11NO/c1-9-7-5-3-2-4-6-8-10/h2-9H,1H3/b3-2+,6-4+,7-5+
InChIKeyZMCAADSFJJDWGP-NYYLHBDNSA-N
MW137.18 g/mol
LogP1.03
Rot. Bonds4

About (2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal

(2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal (PubChem CID 20734746) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal
PubChem CID20734746
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal
SMILESCN/C=C/C=C/C=C/C=O
InChIInChI=1S/C8H11NO/c1-9-7-5-3-2-4-6-8-10/h2-9H,1H3/b3-2+,6-4+,7-5+
InChIKeyZMCAADSFJJDWGP-NYYLHBDNSA-N
XLogP1.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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,6E)-7-(methylamino)hepta-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal (CID 20734746) is (2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal is CN/C=C/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal?
The InChIKey is ZMCAADSFJJDWGP-NYYLHBDNSA-N. The full InChI is InChI=1S/C8H11NO/c1-9-7-5-3-2-4-6-8-10/h2-9H,1H3/b3-2+,6-4+,7-5+.
What are the key properties of (2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal?
(2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal has a molecular weight of 137.18 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(methylamino)hepta-2,4,6-trienal is sourced from PubChem (CID 20734746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).