2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde

C7H12O3 — CID 13093484

IUPAC2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C=O)COC(C)(C)O1
InChIInChI=1S/C7H12O3/c1-6(2)9-5-7(3,4-8)10-6/h4H,5H2,1-3H3
InChIKeyWFKJHDYMTVWZOY-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds1

About 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde

2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 13093484) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID13093484
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C=O)COC(C)(C)O1
InChIInChI=1S/C7H12O3/c1-6(2)9-5-7(3,4-8)10-6/h4H,5H2,1-3H3
InChIKeyWFKJHDYMTVWZOY-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde (CID 13093484) is 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde is CC1(C=O)COC(C)(C)O1.
What is the InChIKey of 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is WFKJHDYMTVWZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(2)9-5-7(3,4-8)10-6/h4H,5H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde?
2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 13093484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).