(1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol

C7H11NO2 — CID 88586817

IUPAC(1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol
SMILESC=C(C)/C=C(O)\C(O)=C/N
InChIInChI=1S/C7H11NO2/c1-5(2)3-6(9)7(10)4-8/h3-4,9-10H,1,8H2,2H3/b6-3+,7-4+
InChIKeyWJCRBMPYXKRRHW-XOKGJFMYSA-N
MW141.17 g/mol
LogP1.36
Rot. Bonds2

About (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol

(1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol (PubChem CID 88586817) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol.

Molecular Properties

Compound Name(1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol
PubChem CID88586817
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol
SMILESC=C(C)/C=C(O)\C(O)=C/N
InChIInChI=1S/C7H11NO2/c1-5(2)3-6(9)7(10)4-8/h3-4,9-10H,1,8H2,2H3/b6-3+,7-4+
InChIKeyWJCRBMPYXKRRHW-XOKGJFMYSA-N
XLogP1.36
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.36
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 (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol?
The IUPAC name of (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol (CID 88586817) is (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol.
What is the SMILES notation for (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol?
The canonical SMILES for (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol is C=C(C)/C=C(O)\C(O)=C/N.
What is the InChIKey of (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol?
The InChIKey is WJCRBMPYXKRRHW-XOKGJFMYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(2)3-6(9)7(10)4-8/h3-4,9-10H,1,8H2,2H3/b6-3+,7-4+.
What are the key properties of (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol?
(1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol has a molecular weight of 141.17 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-amino-5-methylhexa-1,3,5-triene-2,3-diol is sourced from PubChem (CID 88586817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).