(2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane

C9H17NO — CID 143164410

IUPAC(2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane
SMILESC=C/C(N)=C\C=C(/C)O.CC
InChIInChI=1S/C7H11NO.C2H6/c1-3-7(8)5-4-6(2)9;1-2/h3-5,9H,1,8H2,2H3;1-2H3/b6-4+,7-5+;
InChIKeyOTGYKBAAKVNSEP-GWDFKRKCSA-N
MW155.24 g/mol
LogP2.50
Rot. Bonds2

About (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane

(2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane (PubChem CID 143164410) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane.

Molecular Properties

Compound Name(2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane
PubChem CID143164410
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane
SMILESC=C/C(N)=C\C=C(/C)O.CC
InChIInChI=1S/C7H11NO.C2H6/c1-3-7(8)5-4-6(2)9;1-2/h3-5,9H,1,8H2,2H3;1-2H3/b6-4+,7-5+;
InChIKeyOTGYKBAAKVNSEP-GWDFKRKCSA-N
XLogP2.50
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.50
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 (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane 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 (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane?
The IUPAC name of (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane (CID 143164410) is (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane.
What is the SMILES notation for (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane?
The canonical SMILES for (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane is C=C/C(N)=C\C=C(/C)O.CC.
What is the InChIKey of (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane?
The InChIKey is OTGYKBAAKVNSEP-GWDFKRKCSA-N. The full InChI is InChI=1S/C7H11NO.C2H6/c1-3-7(8)5-4-6(2)9;1-2/h3-5,9H,1,8H2,2H3;1-2H3/b6-4+,7-5+;.
What are the key properties of (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane?
(2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane has a molecular weight of 155.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-aminohepta-2,4,6-trien-2-ol;ethane is sourced from PubChem (CID 143164410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).