4-(3-aminooxolan-2-yl)but-2-enal

C8H13NO2 — CID 175813688

IUPAC4-(3-aminooxolan-2-yl)but-2-enal
SMILESNC1CCOC1CC=CC=O
InChIInChI=1S/C8H13NO2/c9-7-4-6-11-8(7)3-1-2-5-10/h1-2,5,7-8H,3-4,6,9H2
InChIKeyYWCYHPMHGCMBEY-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.25
Rot. Bonds3

About 4-(3-aminooxolan-2-yl)but-2-enal

4-(3-aminooxolan-2-yl)but-2-enal (PubChem CID 175813688) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-(3-aminooxolan-2-yl)but-2-enal.

Molecular Properties

Compound Name4-(3-aminooxolan-2-yl)but-2-enal
PubChem CID175813688
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4-(3-aminooxolan-2-yl)but-2-enal
SMILESNC1CCOC1CC=CC=O
InChIInChI=1S/C8H13NO2/c9-7-4-6-11-8(7)3-1-2-5-10/h1-2,5,7-8H,3-4,6,9H2
InChIKeyYWCYHPMHGCMBEY-UHFFFAOYSA-N
XLogP0.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminooxolan-2-yl)but-2-enal?
The IUPAC name of 4-(3-aminooxolan-2-yl)but-2-enal (CID 175813688) is 4-(3-aminooxolan-2-yl)but-2-enal.
What is the SMILES notation for 4-(3-aminooxolan-2-yl)but-2-enal?
The canonical SMILES for 4-(3-aminooxolan-2-yl)but-2-enal is NC1CCOC1CC=CC=O.
What is the InChIKey of 4-(3-aminooxolan-2-yl)but-2-enal?
The InChIKey is YWCYHPMHGCMBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c9-7-4-6-11-8(7)3-1-2-5-10/h1-2,5,7-8H,3-4,6,9H2.
What are the key properties of 4-(3-aminooxolan-2-yl)but-2-enal?
4-(3-aminooxolan-2-yl)but-2-enal has a molecular weight of 155.20 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminooxolan-2-yl)but-2-enal is sourced from PubChem (CID 175813688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).