(Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal

C12H21NO — CID 117267428

IUPAC(Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal
SMILESCC(C)N1CCC(C/C=C\CC=O)C1
InChIInChI=1S/C12H21NO/c1-11(2)13-8-7-12(10-13)6-4-3-5-9-14/h3-4,9,11-12H,5-8,10H2,1-2H3/b4-3-
InChIKeyNAGDXKZFRTZJAE-ARJAWSKDSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds5

About (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal

(Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal (PubChem CID 117267428) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal.

Molecular Properties

Compound Name(Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal
PubChem CID117267428
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal
SMILESCC(C)N1CCC(C/C=C\CC=O)C1
InChIInChI=1S/C12H21NO/c1-11(2)13-8-7-12(10-13)6-4-3-5-9-14/h3-4,9,11-12H,5-8,10H2,1-2H3/b4-3-
InChIKeyNAGDXKZFRTZJAE-ARJAWSKDSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
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 (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal?
The IUPAC name of (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal (CID 117267428) is (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal.
What is the SMILES notation for (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal?
The canonical SMILES for (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal is CC(C)N1CCC(C/C=C\CC=O)C1.
What is the InChIKey of (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal?
The InChIKey is NAGDXKZFRTZJAE-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2)13-8-7-12(10-13)6-4-3-5-9-14/h3-4,9,11-12H,5-8,10H2,1-2H3/b4-3-.
What are the key properties of (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal?
(Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal has a molecular weight of 195.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enal is sourced from PubChem (CID 117267428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).