2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde

C8H14O3 — CID 10953791

IUPAC2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde
SMILESCC1(C)COC(CC=O)OC1
InChIInChI=1S/C8H14O3/c1-8(2)5-10-7(3-4-9)11-6-8/h4,7H,3,5-6H2,1-2H3
InChIKeyDQJVJSNCOKKFAD-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds2

About 2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde

2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde (PubChem CID 10953791) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde
PubChem CID10953791
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde
SMILESCC1(C)COC(CC=O)OC1
InChIInChI=1S/C8H14O3/c1-8(2)5-10-7(3-4-9)11-6-8/h4,7H,3,5-6H2,1-2H3
InChIKeyDQJVJSNCOKKFAD-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
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-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde?
The IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde (CID 10953791) is 2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde.
What is the SMILES notation for 2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde?
The canonical SMILES for 2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde is CC1(C)COC(CC=O)OC1.
What is the InChIKey of 2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde?
The InChIKey is DQJVJSNCOKKFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2)5-10-7(3-4-9)11-6-8/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde?
2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde has a molecular weight of 158.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde is sourced from PubChem (CID 10953791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).