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'}

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Related Compounds

1-(1,3-dioxolan-2-yl)prop-2-en-1-ol
CID 70630757
2-cyclopropylbutanedial
CID 141171977
3-sulfanylpent-4-enal
CID 88930393
3,3-bis(1,3-dioxan-2-yloxy)propanal
CID 141053260
3-[(2R)-3-hydroxyoxolan-2-yl]pentanal
CID 163740648
2-(3,3-dimethylpent-4-en-2-yl)-1,3-dioxolane
CID 89224243
2-prop-2-enyl-(213C)1,3-dioxolane
CID 173279538
3-trimethylsilylbutanal
CID 14617524
1,4-dioxane-2,3-dicarbaldehyde
CID 150021643
2-(2-ethenylpent-4-enyl)oxirane
CID 173438143
1-(1,4-dioxan-2-yl)-N-methylbut-3-en-1-amine
CID 65352217
2-(oxetan-2-yl)acetaldehyde
CID 53346577

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).