(3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol

C8H11NO2 — CID 145278339

IUPAC(3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol
SMILESC=C(/C=N/C)/C=C(/O)C(=C)O
InChIInChI=1S/C8H11NO2/c1-6(5-9-3)4-8(11)7(2)10/h4-5,10-11H,1-2H2,3H3/b8-4+,9-5+
InChIKeyOEZQPVVQNBUQGX-KBXRYBNXSA-N
MW153.18 g/mol
LogP1.76
Rot. Bonds3

About (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol

(3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol (PubChem CID 145278339) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol.

Molecular Properties

Compound Name(3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol
PubChem CID145278339
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol
SMILESC=C(/C=N/C)/C=C(/O)C(=C)O
InChIInChI=1S/C8H11NO2/c1-6(5-9-3)4-8(11)7(2)10/h4-5,10-11H,1-2H2,3H3/b8-4+,9-5+
InChIKeyOEZQPVVQNBUQGX-KBXRYBNXSA-N
XLogP1.76
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol?
The IUPAC name of (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol (CID 145278339) is (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol.
What is the SMILES notation for (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol?
The canonical SMILES for (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol is C=C(/C=N/C)/C=C(/O)C(=C)O.
What is the InChIKey of (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol?
The InChIKey is OEZQPVVQNBUQGX-KBXRYBNXSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6(5-9-3)4-8(11)7(2)10/h4-5,10-11H,1-2H2,3H3/b8-4+,9-5+.
What are the key properties of (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol?
(3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol has a molecular weight of 153.18 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(methyliminomethyl)hexa-1,3,5-triene-2,3-diol is sourced from PubChem (CID 145278339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).