4,4-dimethyl-1,3-dioxetane-2-carbaldehyde

C5H8O3 — CID 23218533

IUPAC4,4-dimethyl-1,3-dioxetane-2-carbaldehyde
SMILESCC1(C)OC(C=O)O1
InChIInChI=1S/C5H8O3/c1-5(2)7-4(3-6)8-5/h3-4H,1-2H3
InChIKeyZFUFMJJMSNUCOI-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.29
Rot. Bonds1

About 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde

4,4-dimethyl-1,3-dioxetane-2-carbaldehyde (PubChem CID 23218533) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde.

Molecular Properties

Compound Name4,4-dimethyl-1,3-dioxetane-2-carbaldehyde
PubChem CID23218533
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name4,4-dimethyl-1,3-dioxetane-2-carbaldehyde
SMILESCC1(C)OC(C=O)O1
InChIInChI=1S/C5H8O3/c1-5(2)7-4(3-6)8-5/h3-4H,1-2H3
InChIKeyZFUFMJJMSNUCOI-UHFFFAOYSA-N
XLogP0.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.29
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

(2R)-3,3-dimethyloxirane-2-carbaldehyde
CID 12872198
4,4-dimethyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
CID 174507090
1,3,5-trioxane-2,4,6-tricarbaldehyde
CID 54209022
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130231338
(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 11242348
(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 119087566
(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 59093862
2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde
CID 174444496
(3aR,5R,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 121245832
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130230960
2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde
CID 74396576
(4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 122497048

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde?
The IUPAC name of 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde (CID 23218533) is 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde.
What is the SMILES notation for 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde?
The canonical SMILES for 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde is CC1(C)OC(C=O)O1.
What is the InChIKey of 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde?
The InChIKey is ZFUFMJJMSNUCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-5(2)7-4(3-6)8-5/h3-4H,1-2H3.
What are the key properties of 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde?
4,4-dimethyl-1,3-dioxetane-2-carbaldehyde has a molecular weight of 116.12 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,3-dioxetane-2-carbaldehyde is sourced from PubChem (CID 23218533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).