3-(1,3-dioxolan-2-yl)pent-4-enal

C8H12O3 — CID 59861600

IUPAC3-(1,3-dioxolan-2-yl)pent-4-enal
SMILESC=CC(CC=O)C1OCCO1
InChIInChI=1S/C8H12O3/c1-2-7(3-4-9)8-10-5-6-11-8/h2,4,7-8H,1,3,5-6H2
InChIKeyMKHKEVJXFMDPPQ-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.75
Rot. Bonds4

About 3-(1,3-dioxolan-2-yl)pent-4-enal

3-(1,3-dioxolan-2-yl)pent-4-enal (PubChem CID 59861600) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)pent-4-enal.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)pent-4-enal
PubChem CID59861600
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-(1,3-dioxolan-2-yl)pent-4-enal
SMILESC=CC(CC=O)C1OCCO1
InChIInChI=1S/C8H12O3/c1-2-7(3-4-9)8-10-5-6-11-8/h2,4,7-8H,1,3,5-6H2
InChIKeyMKHKEVJXFMDPPQ-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxolan-2-yl)pent-4-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-(1,3-dioxolan-2-yl)pent-4-enal?
The IUPAC name of 3-(1,3-dioxolan-2-yl)pent-4-enal (CID 59861600) is 3-(1,3-dioxolan-2-yl)pent-4-enal.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)pent-4-enal?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)pent-4-enal is C=CC(CC=O)C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)pent-4-enal?
The InChIKey is MKHKEVJXFMDPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-7(3-4-9)8-10-5-6-11-8/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)pent-4-enal?
3-(1,3-dioxolan-2-yl)pent-4-enal has a molecular weight of 156.18 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)pent-4-enal is sourced from PubChem (CID 59861600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).