3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal

C11H19NO — CID 117268629

IUPAC3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal
SMILESC=C(CC=O)CC1CCCN1CC
InChIInChI=1S/C11H19NO/c1-3-12-7-4-5-11(12)9-10(2)6-8-13/h8,11H,2-7,9H2,1H3
InChIKeyIZFNPVMRQCXNJN-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.01
Rot. Bonds5

About 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal

3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal (PubChem CID 117268629) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal.

Molecular Properties

Compound Name3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal
PubChem CID117268629
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal
SMILESC=C(CC=O)CC1CCCN1CC
InChIInChI=1S/C11H19NO/c1-3-12-7-4-5-11(12)9-10(2)6-8-13/h8,11H,2-7,9H2,1H3
InChIKeyIZFNPVMRQCXNJN-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal?
The IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal (CID 117268629) is 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal.
What is the SMILES notation for 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal?
The canonical SMILES for 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal is C=C(CC=O)CC1CCCN1CC.
What is the InChIKey of 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal?
The InChIKey is IZFNPVMRQCXNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-12-7-4-5-11(12)9-10(2)6-8-13/h8,11H,2-7,9H2,1H3.
What are the key properties of 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal?
3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal has a molecular weight of 181.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal is sourced from PubChem (CID 117268629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).