2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane

C13H26O4 — CID 88745456

IUPAC2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane
SMILESC1COCOC1.CC(C)COCC(C)(C)C=O
InChIInChI=1S/C9H18O2.C4H8O2/c1-8(2)5-11-7-9(3,4)6-10;1-2-5-4-6-3-1/h6,8H,5,7H2,1-4H3;1-4H2
InChIKeyXACHRMSJMWCCLR-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.26
Rot. Bonds5

About 2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane

2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane (PubChem CID 88745456) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane
PubChem CID88745456
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane
SMILESC1COCOC1.CC(C)COCC(C)(C)C=O
InChIInChI=1S/C9H18O2.C4H8O2/c1-8(2)5-11-7-9(3,4)6-10;1-2-5-4-6-3-1/h6,8H,5,7H2,1-4H3;1-4H2
InChIKeyXACHRMSJMWCCLR-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane?
The IUPAC name of 2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane (CID 88745456) is 2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane?
The canonical SMILES for 2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane is C1COCOC1.CC(C)COCC(C)(C)C=O.
What is the InChIKey of 2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane?
The InChIKey is XACHRMSJMWCCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C4H8O2/c1-8(2)5-11-7-9(3,4)6-10;1-2-5-4-6-3-1/h6,8H,5,7H2,1-4H3;1-4H2.
What are the key properties of 2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane?
2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane has a molecular weight of 246.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylpropoxy)propanal;1,3-dioxane is sourced from PubChem (CID 88745456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).