(3E)-3-aminohexa-1,3,5-trien-2-ol

C6H9NO — CID 126492027

IUPAC(3E)-3-aminohexa-1,3,5-trien-2-ol
SMILESC=C/C=C(/N)C(=C)O
InChIInChI=1S/C6H9NO/c1-3-4-6(7)5(2)8/h3-4,8H,1-2,7H2/b6-4+
InChIKeyZYONYAHPYSNQKB-GQCTYLIASA-N
MW111.14 g/mol
LogP1.09
Rot. Bonds2

About (3E)-3-aminohexa-1,3,5-trien-2-ol

(3E)-3-aminohexa-1,3,5-trien-2-ol (PubChem CID 126492027) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (3E)-3-aminohexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-3-aminohexa-1,3,5-trien-2-ol
PubChem CID126492027
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(3E)-3-aminohexa-1,3,5-trien-2-ol
SMILESC=C/C=C(/N)C(=C)O
InChIInChI=1S/C6H9NO/c1-3-4-6(7)5(2)8/h3-4,8H,1-2,7H2/b6-4+
InChIKeyZYONYAHPYSNQKB-GQCTYLIASA-N
XLogP1.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-aminohexa-1,3,5-trien-2-ol?
The IUPAC name of (3E)-3-aminohexa-1,3,5-trien-2-ol (CID 126492027) is (3E)-3-aminohexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-3-aminohexa-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-3-aminohexa-1,3,5-trien-2-ol is C=C/C=C(/N)C(=C)O.
What is the InChIKey of (3E)-3-aminohexa-1,3,5-trien-2-ol?
The InChIKey is ZYONYAHPYSNQKB-GQCTYLIASA-N. The full InChI is InChI=1S/C6H9NO/c1-3-4-6(7)5(2)8/h3-4,8H,1-2,7H2/b6-4+.
What are the key properties of (3E)-3-aminohexa-1,3,5-trien-2-ol?
(3E)-3-aminohexa-1,3,5-trien-2-ol has a molecular weight of 111.14 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-aminohexa-1,3,5-trien-2-ol is sourced from PubChem (CID 126492027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).