2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde

C8H14O3 — CID 14701656

IUPAC2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde
SMILESCC1(CC=O)COC(C)(C)O1
InChIInChI=1S/C8H14O3/c1-7(2)10-6-8(3,11-7)4-5-9/h5H,4,6H2,1-3H3
InChIKeyBWLNBIIAHQAAJK-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds2

About 2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde

2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde (PubChem CID 14701656) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde
PubChem CID14701656
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde
SMILESCC1(CC=O)COC(C)(C)O1
InChIInChI=1S/C8H14O3/c1-7(2)10-6-8(3,11-7)4-5-9/h5H,4,6H2,1-3H3
InChIKeyBWLNBIIAHQAAJK-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.12
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-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde?
The IUPAC name of 2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde (CID 14701656) is 2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde.
What is the SMILES notation for 2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde?
The canonical SMILES for 2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde is CC1(CC=O)COC(C)(C)O1.
What is the InChIKey of 2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde?
The InChIKey is BWLNBIIAHQAAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(2)10-6-8(3,11-7)4-5-9/h5H,4,6H2,1-3H3.
What are the key properties of 2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde?
2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde has a molecular weight of 158.20 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)acetaldehyde is sourced from PubChem (CID 14701656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).