(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid

C13H13NO2 — CID 90687438

IUPAC(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
SMILES[H]/N=C1\C=C/C/C=C\C=C/C=C/C(C(=O)O)=C\1
InChIInChI=1S/C13H13NO2/c14-12-9-7-5-3-1-2-4-6-8-11(10-12)13(15)16/h1-4,6-10,14H,5H2,(H,15,16)/b3-1-,4-2-,8-6?,9-7-,11-10+,14-12+
InChIKeyBWDCJLVIRPISSA-KDUHALDESA-N
MW215.25 g/mol
LogP2.65
Rot. Bonds1

About (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid

(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid (PubChem CID 90687438) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
PubChem CID90687438
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
SMILES[H]/N=C1\C=C/C/C=C\C=C/C=C/C(C(=O)O)=C\1
InChIInChI=1S/C13H13NO2/c14-12-9-7-5-3-1-2-4-6-8-11(10-12)13(15)16/h1-4,6-10,14H,5H2,(H,15,16)/b3-1-,4-2-,8-6?,9-7-,11-10+,14-12+
InChIKeyBWDCJLVIRPISSA-KDUHALDESA-N
XLogP2.65
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic 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 (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid?
The IUPAC name of (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid (CID 90687438) is (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid.
What is the SMILES notation for (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid?
The canonical SMILES for (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid is [H]/N=C1\C=C/C/C=C\C=C/C=C/C(C(=O)O)=C\1.
What is the InChIKey of (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid?
The InChIKey is BWDCJLVIRPISSA-KDUHALDESA-N. The full InChI is InChI=1S/C13H13NO2/c14-12-9-7-5-3-1-2-4-6-8-11(10-12)13(15)16/h1-4,6-10,14H,5H2,(H,15,16)/b3-1-,4-2-,8-6?,9-7-,11-10+,14-12+.
What are the key properties of (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid?
(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid is sourced from PubChem (CID 90687438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).