(3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol

C7H11NO3 — CID 89038514

IUPAC(3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol
SMILESC=C(O)/C(O)=C(O)\C=C(/C)N
InChIInChI=1S/C7H11NO3/c1-4(8)3-6(10)7(11)5(2)9/h3,9-11H,2,8H2,1H3/b4-3+,7-6-
InChIKeyVCAPGZMFUJOGBM-FDTUMDBZSA-N
MW157.17 g/mol
LogP1.25
Rot. Bonds2

About (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol

(3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol (PubChem CID 89038514) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol.

Molecular Properties

Compound Name(3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol
PubChem CID89038514
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol
SMILESC=C(O)/C(O)=C(O)\C=C(/C)N
InChIInChI=1S/C7H11NO3/c1-4(8)3-6(10)7(11)5(2)9/h3,9-11H,2,8H2,1H3/b4-3+,7-6-
InChIKeyVCAPGZMFUJOGBM-FDTUMDBZSA-N
XLogP1.25
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol?
The IUPAC name of (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol (CID 89038514) is (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol.
What is the SMILES notation for (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol?
The canonical SMILES for (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol is C=C(O)/C(O)=C(O)\C=C(/C)N.
What is the InChIKey of (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol?
The InChIKey is VCAPGZMFUJOGBM-FDTUMDBZSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4(8)3-6(10)7(11)5(2)9/h3,9-11H,2,8H2,1H3/b4-3+,7-6-.
What are the key properties of (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol?
(3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol has a molecular weight of 157.17 g/mol, XLogP of 1.25, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-aminohepta-1,3,5-triene-2,3,4-triol is sourced from PubChem (CID 89038514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).