3-(1,3-dioxolan-2-yl)butanal

C7H12O3 — CID 10103288

IUPAC3-(1,3-dioxolan-2-yl)butanal
SMILESCC(CC=O)C1OCCO1
InChIInChI=1S/C7H12O3/c1-6(2-3-8)7-9-4-5-10-7/h3,6-7H,2,4-5H2,1H3
InChIKeyWCZRLBLPIWVEBI-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.58
Rot. Bonds3

About 3-(1,3-dioxolan-2-yl)butanal

3-(1,3-dioxolan-2-yl)butanal (PubChem CID 10103288) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)butanal.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)butanal
PubChem CID10103288
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-(1,3-dioxolan-2-yl)butanal
SMILESCC(CC=O)C1OCCO1
InChIInChI=1S/C7H12O3/c1-6(2-3-8)7-9-4-5-10-7/h3,6-7H,2,4-5H2,1H3
InChIKeyWCZRLBLPIWVEBI-UHFFFAOYSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.58
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

Tetrahydro-2,5-dimethoxyfuran-3-carbaldehyde
CID 567310
1,3-Dioxolane-2-propionaldehyde
CID 3661214
4,4-Diethoxy-3-methylbutanal
CID 66554439
3-Formyl-5-methoxytetrahydrofuran
CID 14437432
(2R)-2-(1,3-dioxolan-2-yl)propanal
CID 71762163
2-Ethoxyoxolane-3-carbaldehyde
CID 129799553
2-(1,3-Dioxolan-2-ylmethyl)butanal
CID 14780807
2-Methoxyoxolane-3-carbaldehyde
CID 10285795
3-(1,3-Dioxolan-2-yl)-2-methylpropanal
CID 14609647
2-(1,3-Dioxolan-2-yl)propanal
CID 16205359
2-(1,3-Dioxolan-2-yl)butanal
CID 17917010
3-(4-Methyl-1,3-dioxolan-2-yl)propanal
CID 20507445

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)butanal?
The IUPAC name of 3-(1,3-dioxolan-2-yl)butanal (CID 10103288) is 3-(1,3-dioxolan-2-yl)butanal.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)butanal?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)butanal is CC(CC=O)C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)butanal?
The InChIKey is WCZRLBLPIWVEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(2-3-8)7-9-4-5-10-7/h3,6-7H,2,4-5H2,1H3.
What are the key properties of 3-(1,3-dioxolan-2-yl)butanal?
3-(1,3-dioxolan-2-yl)butanal has a molecular weight of 144.17 g/mol, XLogP of 0.58, 3 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)butanal is sourced from PubChem (CID 10103288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).