1,3-dioxolane-4-carbaldehyde

C4H6O3 — CID 13133780

IUPAC1,3-dioxolane-4-carbaldehyde
SMILESO=CC1COCO1
InChIInChI=1S/C4H6O3/c5-1-4-2-6-3-7-4/h1,4H,2-3H2
InChIKeyDAFLOHLGKOOTKU-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.44
Rot. Bonds1

About 1,3-dioxolane-4-carbaldehyde

1,3-dioxolane-4-carbaldehyde (PubChem CID 13133780) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dioxolane-4-carbaldehyde
PubChem CID13133780
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name1,3-dioxolane-4-carbaldehyde
SMILESO=CC1COCO1
InChIInChI=1S/C4H6O3/c5-1-4-2-6-3-7-4/h1,4H,2-3H2
InChIKeyDAFLOHLGKOOTKU-UHFFFAOYSA-N
XLogP-0.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
CID 11105390
(R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 259712
2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
CID 110702
2,3-o-(3-Pentylidene)-D-glyceraldehyde
CID 11789478
2-Methyl-1,3-dioxolane-4-carbaldehyde
CID 15918976
(4S)-2,2-Diethyl-1,3-dioxolane-4-carbaldehyde
CID 11116318
(4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carbaldehyde
CID 13511859
4-Methyl-1,3-dioxolane-4-carbaldehyde
CID 100957861
(2R,4R)-1,3-dioxolane-2,4-dicarbaldehyde
CID 57347389
(4S,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carbaldehyde
CID 13511858
2,2-Diethyl-1,3-dioxolane-4-carbaldehyde
CID 10219569
1,3-Dioxolane-4-carboxaldehyde, 2,2,5-trimethyl-, (4S,5R)-
CID 13511857

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 1,3-dioxolane-4-carbaldehyde (CID 13133780) is 1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 1,3-dioxolane-4-carbaldehyde is O=CC1COCO1.
What is the InChIKey of 1,3-dioxolane-4-carbaldehyde?
The InChIKey is DAFLOHLGKOOTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c5-1-4-2-6-3-7-4/h1,4H,2-3H2.
What are the key properties of 1,3-dioxolane-4-carbaldehyde?
1,3-dioxolane-4-carbaldehyde has a molecular weight of 102.09 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 13133780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).