2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde

C11H15NO — CID 88918308

IUPAC2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde
SMILESC=C/C=C\C(=C)C1CCCN1C=O
InChIInChI=1S/C11H15NO/c1-3-4-6-10(2)11-7-5-8-12(11)9-13/h3-4,6,9,11H,1-2,5,7-8H2/b6-4-
InChIKeyPFWUMOYETSNHLL-XQRVVYSFSA-N
MW177.25 g/mol
LogP1.91
Rot. Bonds4

About 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde

2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde (PubChem CID 88918308) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde
PubChem CID88918308
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde
SMILESC=C/C=C\C(=C)C1CCCN1C=O
InChIInChI=1S/C11H15NO/c1-3-4-6-10(2)11-7-5-8-12(11)9-13/h3-4,6,9,11H,1-2,5,7-8H2/b6-4-
InChIKeyPFWUMOYETSNHLL-XQRVVYSFSA-N
XLogP1.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde 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 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde (CID 88918308) is 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde is C=C/C=C\C(=C)C1CCCN1C=O.
What is the InChIKey of 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde?
The InChIKey is PFWUMOYETSNHLL-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H15NO/c1-3-4-6-10(2)11-7-5-8-12(11)9-13/h3-4,6,9,11H,1-2,5,7-8H2/b6-4-.
What are the key properties of 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde?
2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde has a molecular weight of 177.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 88918308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).