3-(4-methyl-1,3-dioxolan-2-yl)propanal

C7H12O3 — CID 20507445

IUPAC3-(4-methyl-1,3-dioxolan-2-yl)propanal
SMILESCC1COC(CCC=O)O1
InChIInChI=1S/C7H12O3/c1-6-5-9-7(10-6)3-2-4-8/h4,6-7H,2-3,5H2,1H3
InChIKeyXETPZADFKGQTCN-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds3

About 3-(4-methyl-1,3-dioxolan-2-yl)propanal

3-(4-methyl-1,3-dioxolan-2-yl)propanal (PubChem CID 20507445) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-(4-methyl-1,3-dioxolan-2-yl)propanal.

Molecular Properties

Compound Name3-(4-methyl-1,3-dioxolan-2-yl)propanal
PubChem CID20507445
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-(4-methyl-1,3-dioxolan-2-yl)propanal
SMILESCC1COC(CCC=O)O1
InChIInChI=1S/C7H12O3/c1-6-5-9-7(10-6)3-2-4-8/h4,6-7H,2-3,5H2,1H3
InChIKeyXETPZADFKGQTCN-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
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

2-[(4R)-4-methyl-1,3-dioxolan-2-yl]acetaldehyde
CID 54408460
3-(4-methyl-1,3-dioxolan-2-yl)propan-1-ol
CID 154524660
(2R,4S)-4-methyl-2-(nitrosomethyl)-1,3-dioxolane
CID 89043720
2-(4-methyl-1,3-dioxolan-2-yl)acetic acid
CID 175556854
(2R,4S)-4-methyl-2-(2-propan-2-yloxyethyl)-1,3-dioxolane
CID 13183691
(2S)-2-ethyl-4-methyl-1,3-dioxolane
CID 59047916
(2R,4S)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959551
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959550
(2R,4R)-4-methyl-2-octyl-1,3-dioxolane
CID 76956297
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
CID 36690472
(4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane
CID 130671884
[(4R)-4-methyl-1,3-dioxolan-2-yl]methanol
CID 142218805

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-dioxolan-2-yl)propanal?
The IUPAC name of 3-(4-methyl-1,3-dioxolan-2-yl)propanal (CID 20507445) is 3-(4-methyl-1,3-dioxolan-2-yl)propanal.
What is the SMILES notation for 3-(4-methyl-1,3-dioxolan-2-yl)propanal?
The canonical SMILES for 3-(4-methyl-1,3-dioxolan-2-yl)propanal is CC1COC(CCC=O)O1.
What is the InChIKey of 3-(4-methyl-1,3-dioxolan-2-yl)propanal?
The InChIKey is XETPZADFKGQTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6-5-9-7(10-6)3-2-4-8/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 3-(4-methyl-1,3-dioxolan-2-yl)propanal?
3-(4-methyl-1,3-dioxolan-2-yl)propanal has a molecular weight of 144.17 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-dioxolan-2-yl)propanal is sourced from PubChem (CID 20507445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).