3-(1-ethylpyrrolidin-3-yl)but-3-enal

C10H17NO — CID 117268239

IUPAC3-(1-ethylpyrrolidin-3-yl)but-3-enal
SMILESC=C(CC=O)C1CCN(CC)C1
InChIInChI=1S/C10H17NO/c1-3-11-6-4-10(8-11)9(2)5-7-12/h7,10H,2-6,8H2,1H3
InChIKeyDUHUIRZJOYODBF-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.47
Rot. Bonds4

About 3-(1-ethylpyrrolidin-3-yl)but-3-enal

3-(1-ethylpyrrolidin-3-yl)but-3-enal (PubChem CID 117268239) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-(1-ethylpyrrolidin-3-yl)but-3-enal.

Molecular Properties

Compound Name3-(1-ethylpyrrolidin-3-yl)but-3-enal
PubChem CID117268239
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-(1-ethylpyrrolidin-3-yl)but-3-enal
SMILESC=C(CC=O)C1CCN(CC)C1
InChIInChI=1S/C10H17NO/c1-3-11-6-4-10(8-11)9(2)5-7-12/h7,10H,2-6,8H2,1H3
InChIKeyDUHUIRZJOYODBF-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.47
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 3-(1-ethylpyrrolidin-3-yl)but-3-enal 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 3-(1-ethylpyrrolidin-3-yl)but-3-enal?
The IUPAC name of 3-(1-ethylpyrrolidin-3-yl)but-3-enal (CID 117268239) is 3-(1-ethylpyrrolidin-3-yl)but-3-enal.
What is the SMILES notation for 3-(1-ethylpyrrolidin-3-yl)but-3-enal?
The canonical SMILES for 3-(1-ethylpyrrolidin-3-yl)but-3-enal is C=C(CC=O)C1CCN(CC)C1.
What is the InChIKey of 3-(1-ethylpyrrolidin-3-yl)but-3-enal?
The InChIKey is DUHUIRZJOYODBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-11-6-4-10(8-11)9(2)5-7-12/h7,10H,2-6,8H2,1H3.
What are the key properties of 3-(1-ethylpyrrolidin-3-yl)but-3-enal?
3-(1-ethylpyrrolidin-3-yl)but-3-enal has a molecular weight of 167.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrrolidin-3-yl)but-3-enal is sourced from PubChem (CID 117268239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).