1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde

C15H25NO — CID 174556207

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/CN1CCCC1C=O
InChIInChI=1S/C15H25NO/c1-13(2)6-4-7-14(3)9-11-16-10-5-8-15(16)12-17/h6,9,12,15H,4-5,7-8,10-11H2,1-3H3/b14-9+
InChIKeyPITWZEAOKRTBBT-NTEUORMPSA-N
MW235.37 g/mol
LogP3.34
Rot. Bonds6

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde

1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde (PubChem CID 174556207) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde
PubChem CID174556207
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/CN1CCCC1C=O
InChIInChI=1S/C15H25NO/c1-13(2)6-4-7-14(3)9-11-16-10-5-8-15(16)12-17/h6,9,12,15H,4-5,7-8,10-11H2,1-3H3/b14-9+
InChIKeyPITWZEAOKRTBBT-NTEUORMPSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-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 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde (CID 174556207) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde is CC(C)=CCC/C(C)=C/CN1CCCC1C=O.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde?
The InChIKey is PITWZEAOKRTBBT-NTEUORMPSA-N. The full InChI is InChI=1S/C15H25NO/c1-13(2)6-4-7-14(3)9-11-16-10-5-8-15(16)12-17/h6,9,12,15H,4-5,7-8,10-11H2,1-3H3/b14-9+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde has a molecular weight of 235.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174556207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).