2-(4-methyl-1,3-dioxan-2-yl)propanal

C8H14O3 — CID 19973605

IUPAC2-(4-methyl-1,3-dioxan-2-yl)propanal
SMILESCC1CCOC(C(C)C=O)O1
InChIInChI=1S/C8H14O3/c1-6(5-9)8-10-4-3-7(2)11-8/h5-8H,3-4H2,1-2H3
InChIKeyCLWOYHZOOBCFOD-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds2

About 2-(4-methyl-1,3-dioxan-2-yl)propanal

2-(4-methyl-1,3-dioxan-2-yl)propanal (PubChem CID 19973605) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(4-methyl-1,3-dioxan-2-yl)propanal.

Molecular Properties

Compound Name2-(4-methyl-1,3-dioxan-2-yl)propanal
PubChem CID19973605
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(4-methyl-1,3-dioxan-2-yl)propanal
SMILESCC1CCOC(C(C)C=O)O1
InChIInChI=1S/C8H14O3/c1-6(5-9)8-10-4-3-7(2)11-8/h5-8H,3-4H2,1-2H3
InChIKeyCLWOYHZOOBCFOD-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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Related Compounds

2,2-Dimethyl-1,3-dioxane-5-carbaldehyde
CID 11126391
(5,5-Dimethyl-1,3-dioxan-2-yl)acetaldehyde
CID 10953791
3-(5-Methyl-1,3-dioxan-2-yl)propanal
CID 19973601
2-(1,3-Dioxan-2-yl)propanal
CID 12688983
(2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal
CID 129410009
2,2-Diethyl-1,3-dioxane-5-carbaldehyde
CID 14629255
(2R,6R)-6-methyl-2-propan-2-yl-1,3-dioxan-4-one
CID 13741782
2-(5-Methyl-1,3-dioxan-2-yl)propanal
CID 19973604
3-(4-Methyl-1,3-dioxan-2-yl)propanal
CID 19973606
1-(5-Methyl-1,3-dioxan-2-yl)propan-2-one
CID 23085180
2,2,5-Trimethyl-1,3-dioxane-5-carbaldehyde
CID 45083970
3-Butoxy-3-propan-2-yloxypropanal
CID 57089258

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-dioxan-2-yl)propanal?
The IUPAC name of 2-(4-methyl-1,3-dioxan-2-yl)propanal (CID 19973605) is 2-(4-methyl-1,3-dioxan-2-yl)propanal.
What is the SMILES notation for 2-(4-methyl-1,3-dioxan-2-yl)propanal?
The canonical SMILES for 2-(4-methyl-1,3-dioxan-2-yl)propanal is CC1CCOC(C(C)C=O)O1.
What is the InChIKey of 2-(4-methyl-1,3-dioxan-2-yl)propanal?
The InChIKey is CLWOYHZOOBCFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(5-9)8-10-4-3-7(2)11-8/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-(4-methyl-1,3-dioxan-2-yl)propanal?
2-(4-methyl-1,3-dioxan-2-yl)propanal 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-(4-methyl-1,3-dioxan-2-yl)propanal is sourced from PubChem (CID 19973605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).