[(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate

C9H13NO2 — CID 134447327

IUPAC[(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate
SMILESC=C/C=C(OC=O)\C(=C/C)NC
InChIInChI=1S/C9H13NO2/c1-4-6-9(12-7-11)8(5-2)10-3/h4-7,10H,1H2,2-3H3/b8-5+,9-6+
InChIKeyNEHYLEFSCKKDKL-XVYDYJIPSA-N
MW167.21 g/mol
LogP1.35
Rot. Bonds5

About [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate

[(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate (PubChem CID 134447327) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate.

Molecular Properties

Compound Name[(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate
PubChem CID134447327
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name[(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate
SMILESC=C/C=C(OC=O)\C(=C/C)NC
InChIInChI=1S/C9H13NO2/c1-4-6-9(12-7-11)8(5-2)10-3/h4-7,10H,1H2,2-3H3/b8-5+,9-6+
InChIKeyNEHYLEFSCKKDKL-XVYDYJIPSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate 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 [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate?
The IUPAC name of [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate (CID 134447327) is [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate.
What is the SMILES notation for [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate?
The canonical SMILES for [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate is C=C/C=C(OC=O)\C(=C/C)NC.
What is the InChIKey of [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate?
The InChIKey is NEHYLEFSCKKDKL-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-6-9(12-7-11)8(5-2)10-3/h4-7,10H,1H2,2-3H3/b8-5+,9-6+.
What are the key properties of [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate?
[(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate has a molecular weight of 167.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate is sourced from PubChem (CID 134447327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).