(2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol

C7H11NO2 — CID 89073878

IUPAC(2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol
SMILESC=C/C=C(N)\C=C(\O)CO
InChIInChI=1S/C7H11NO2/c1-2-3-6(8)4-7(10)5-9/h2-4,9-10H,1,5,8H2/b6-3+,7-4+
InChIKeyRKKWCOJKKYFESR-XOKGJFMYSA-N
MW141.17 g/mol
LogP0.45
Rot. Bonds3

About (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol

(2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol (PubChem CID 89073878) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol.

Molecular Properties

Compound Name(2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol
PubChem CID89073878
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol
SMILESC=C/C=C(N)\C=C(\O)CO
InChIInChI=1S/C7H11NO2/c1-2-3-6(8)4-7(10)5-9/h2-4,9-10H,1,5,8H2/b6-3+,7-4+
InChIKeyRKKWCOJKKYFESR-XOKGJFMYSA-N
XLogP0.45
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol?
The IUPAC name of (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol (CID 89073878) is (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol.
What is the SMILES notation for (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol?
The canonical SMILES for (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol is C=C/C=C(N)\C=C(\O)CO.
What is the InChIKey of (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol?
The InChIKey is RKKWCOJKKYFESR-XOKGJFMYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-3-6(8)4-7(10)5-9/h2-4,9-10H,1,5,8H2/b6-3+,7-4+.
What are the key properties of (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol?
(2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol has a molecular weight of 141.17 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-aminohepta-2,4,6-triene-1,2-diol is sourced from PubChem (CID 89073878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).