(2E,4E,6E)-7-aminohepta-2,4,6-trienal

C7H9NO — CID 55289491

IUPAC(2E,4E,6E)-7-aminohepta-2,4,6-trienal
SMILESN/C=C/C=C/C=C/C=O
InChIInChI=1S/C7H9NO/c8-6-4-2-1-3-5-7-9/h1-7H,8H2/b2-1+,5-3+,6-4+
InChIKeyVNRFPEHIVUESLJ-CRQXNEITSA-N
MW123.15 g/mol
LogP0.77
Rot. Bonds3

About (2E,4E,6E)-7-aminohepta-2,4,6-trienal

(2E,4E,6E)-7-aminohepta-2,4,6-trienal (PubChem CID 55289491) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (2E,4E,6E)-7-aminohepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-7-aminohepta-2,4,6-trienal
PubChem CID55289491
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(2E,4E,6E)-7-aminohepta-2,4,6-trienal
SMILESN/C=C/C=C/C=C/C=O
InChIInChI=1S/C7H9NO/c8-6-4-2-1-3-5-7-9/h1-7H,8H2/b2-1+,5-3+,6-4+
InChIKeyVNRFPEHIVUESLJ-CRQXNEITSA-N
XLogP0.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.77
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-aminohepta-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-7-aminohepta-2,4,6-trienal (CID 55289491) is (2E,4E,6E)-7-aminohepta-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-7-aminohepta-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-7-aminohepta-2,4,6-trienal is N/C=C/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,6E)-7-aminohepta-2,4,6-trienal?
The InChIKey is VNRFPEHIVUESLJ-CRQXNEITSA-N. The full InChI is InChI=1S/C7H9NO/c8-6-4-2-1-3-5-7-9/h1-7H,8H2/b2-1+,5-3+,6-4+.
What are the key properties of (2E,4E,6E)-7-aminohepta-2,4,6-trienal?
(2E,4E,6E)-7-aminohepta-2,4,6-trienal has a molecular weight of 123.15 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-aminohepta-2,4,6-trienal is sourced from PubChem (CID 55289491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).