(3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol

C10H15NO — CID 138631285

IUPAC(3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol
SMILESC=C(O)/C=C\CC(/C=C/N)=C\C
InChIInChI=1S/C10H15NO/c1-3-10(7-8-11)6-4-5-9(2)12/h3-5,7-8,12H,2,6,11H2,1H3/b5-4-,8-7+,10-3+
InChIKeyQWBRWFITULATHJ-GXAHDBCWSA-N
MW165.24 g/mol
LogP2.42
Rot. Bonds4

About (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol

(3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol (PubChem CID 138631285) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol.

Molecular Properties

Compound Name(3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol
PubChem CID138631285
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol
SMILESC=C(O)/C=C\CC(/C=C/N)=C\C
InChIInChI=1S/C10H15NO/c1-3-10(7-8-11)6-4-5-9(2)12/h3-5,7-8,12H,2,6,11H2,1H3/b5-4-,8-7+,10-3+
InChIKeyQWBRWFITULATHJ-GXAHDBCWSA-N
XLogP2.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol?
The IUPAC name of (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol (CID 138631285) is (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol.
What is the SMILES notation for (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol?
The canonical SMILES for (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol is C=C(O)/C=C\CC(/C=C/N)=C\C.
What is the InChIKey of (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol?
The InChIKey is QWBRWFITULATHJ-GXAHDBCWSA-N. The full InChI is InChI=1S/C10H15NO/c1-3-10(7-8-11)6-4-5-9(2)12/h3-5,7-8,12H,2,6,11H2,1H3/b5-4-,8-7+,10-3+.
What are the key properties of (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol?
(3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol has a molecular weight of 165.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol is sourced from PubChem (CID 138631285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).