(1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol

C9H15NO2 — CID 146213869

IUPAC(1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol
SMILESC/C(O)=C\C=C(/C=C/O)CCN
InChIInChI=1S/C9H15NO2/c1-8(12)2-3-9(4-6-10)5-7-11/h2-3,5,7,11-12H,4,6,10H2,1H3/b7-5+,8-2+,9-3-
InChIKeyIEEGCRKHYWBOHK-GIURRYIISA-N
MW169.22 g/mol
LogP1.80
Rot. Bonds4

About (1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol

(1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol (PubChem CID 146213869) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol.

Molecular Properties

Compound Name(1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol
PubChem CID146213869
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol
SMILESC/C(O)=C\C=C(/C=C/O)CCN
InChIInChI=1S/C9H15NO2/c1-8(12)2-3-9(4-6-10)5-7-11/h2-3,5,7,11-12H,4,6,10H2,1H3/b7-5+,8-2+,9-3-
InChIKeyIEEGCRKHYWBOHK-GIURRYIISA-N
XLogP1.80
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.80
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,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol?
The IUPAC name of (1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol (CID 146213869) is (1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol.
What is the SMILES notation for (1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol?
The canonical SMILES for (1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol is C/C(O)=C\C=C(/C=C/O)CCN.
What is the InChIKey of (1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol?
The InChIKey is IEEGCRKHYWBOHK-GIURRYIISA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(12)2-3-9(4-6-10)5-7-11/h2-3,5,7,11-12H,4,6,10H2,1H3/b7-5+,8-2+,9-3-.
What are the key properties of (1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol?
(1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol has a molecular weight of 169.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-3-(2-aminoethyl)hepta-1,3,5-triene-1,6-diol is sourced from PubChem (CID 146213869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).