2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde

C8H14O3 — CID 45083970

IUPAC2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde
SMILESCC1(C=O)COC(C)(C)OC1
InChIInChI=1S/C8H14O3/c1-7(2)10-5-8(3,4-9)6-11-7/h4H,5-6H2,1-3H3
InChIKeyOPUYRDYGFUDWJG-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds1

About 2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde

2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde (PubChem CID 45083970) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde.

Molecular Properties

Compound Name2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde
PubChem CID45083970
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde
SMILESCC1(C=O)COC(C)(C)OC1
InChIInChI=1S/C8H14O3/c1-7(2)10-5-8(3,4-9)6-11-7/h4H,5-6H2,1-3H3
InChIKeyOPUYRDYGFUDWJG-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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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Related Compounds

2,2-Dimethyl-1,3-dioxane-5-carbaldehyde
CID 11126391
(5,5-Dimethyl-1,3-dioxan-2-yl)acetaldehyde
CID 10953791
2-(2-Ethyl-5,5-dimethyl-1,3-dioxan-2-yl)acetaldehyde
CID 16726893
(2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal
CID 129410009
2-(2-Methyl-1,3-dioxan-2-yl)acetaldehyde
CID 146165042
2,2-Diethyl-1,3-dioxane-5-carbaldehyde
CID 14629255
2,2-Dimethyl-5-ethyl-5-formyl-1,3-dioxane
CID 12012816
2-(5-Methyl-1,3-dioxan-2-yl)propanal
CID 19973604
2-(4-Methyl-1,3-dioxan-2-yl)propanal
CID 19973605
2-(5,5-Dimethyl-1,3-dioxan-2-yl)propanal
CID 88032452
2,2-Dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane
CID 88745456
5-Methyl-1,3-dioxane-5-carbaldehyde
CID 90387290

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde?
The IUPAC name of 2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde (CID 45083970) is 2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde.
What is the SMILES notation for 2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde?
The canonical SMILES for 2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde is CC1(C=O)COC(C)(C)OC1.
What is the InChIKey of 2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde?
The InChIKey is OPUYRDYGFUDWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(2)10-5-8(3,4-9)6-11-7/h4H,5-6H2,1-3H3.
What are the key properties of 2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde?
2,2,5-trimethyl-1,3-dioxane-5-carbaldehyde has a molecular weight of 158.20 g/mol, XLogP of 0.97, 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-dioxane-5-carbaldehyde is sourced from PubChem (CID 45083970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).