2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde

C7H10O3 — CID 141163709

IUPAC2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde
SMILESCC1=C(C=O)OC(C)(C)O1
InChIInChI=1S/C7H10O3/c1-5-6(4-8)10-7(2,3)9-5/h4H,1-3H3
InChIKeyHJZREKAOUNXDDI-UHFFFAOYSA-N
MW142.15 g/mol
LogP1.20
Rot. Bonds1

About 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde

2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde (PubChem CID 141163709) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde.

Molecular Properties

Compound Name2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde
PubChem CID141163709
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde
SMILESCC1=C(C=O)OC(C)(C)O1
InChIInChI=1S/C7H10O3/c1-5-6(4-8)10-7(2,3)9-5/h4H,1-3H3
InChIKeyHJZREKAOUNXDDI-UHFFFAOYSA-N
XLogP1.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.20
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

2,2,5,6-tetramethyl-1,3-dioxin-4-one
CID 537695
2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde
CID 166696428
2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
CID 11367066
2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one
CID 15001690
2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde
CID 18943085
2,2,3,3,5,6-hexamethyl-1,4-dioxine
CID 122631119
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
CID 101123229
CID 101123229
5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde
CID 10825018
5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one
CID 19918951
2,2,5-trimethylchromene-6-carbaldehyde
CID 118199611
2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione
CID 101415621

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde?
The IUPAC name of 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde (CID 141163709) is 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde.
What is the SMILES notation for 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde?
The canonical SMILES for 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde is CC1=C(C=O)OC(C)(C)O1.
What is the InChIKey of 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde?
The InChIKey is HJZREKAOUNXDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5-6(4-8)10-7(2,3)9-5/h4H,1-3H3.
What are the key properties of 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde?
2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde has a molecular weight of 142.15 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-1,3-dioxole-4-carbaldehyde is sourced from PubChem (CID 141163709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).