(2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid

C14H19NO2 — CID 138720487

IUPAC(2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid
SMILESC=CC(/C=C\C(=C)C1CNC1)/C(=C\C)C(=O)O
InChIInChI=1S/C14H19NO2/c1-4-11(13(5-2)14(16)17)7-6-10(3)12-8-15-9-12/h4-7,11-12,15H,1,3,8-9H2,2H3,(H,16,17)/b7-6-,13-5+
InChIKeyJMANJHGOMIJJAA-ZQNRWWJISA-N
MW233.31 g/mol
LogP2.15
Rot. Bonds6

About (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid

(2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid (PubChem CID 138720487) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid
PubChem CID138720487
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid
SMILESC=CC(/C=C\C(=C)C1CNC1)/C(=C\C)C(=O)O
InChIInChI=1S/C14H19NO2/c1-4-11(13(5-2)14(16)17)7-6-10(3)12-8-15-9-12/h4-7,11-12,15H,1,3,8-9H2,2H3,(H,16,17)/b7-6-,13-5+
InChIKeyJMANJHGOMIJJAA-ZQNRWWJISA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid 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,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid?
The IUPAC name of (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid (CID 138720487) is (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid.
What is the SMILES notation for (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid?
The canonical SMILES for (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid is C=CC(/C=C\C(=C)C1CNC1)/C(=C\C)C(=O)O.
What is the InChIKey of (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid?
The InChIKey is JMANJHGOMIJJAA-ZQNRWWJISA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-11(13(5-2)14(16)17)7-6-10(3)12-8-15-9-12/h4-7,11-12,15H,1,3,8-9H2,2H3,(H,16,17)/b7-6-,13-5+.
What are the key properties of (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid?
(2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-(azetidin-3-yl)-3-ethenyl-2-ethylidenehepta-4,6-dienoic acid is sourced from PubChem (CID 138720487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).