5-propan-2-yl-1,3-dioxane

C7H14O2 — CID 12697737

IUPAC5-propan-2-yl-1,3-dioxane
SMILESCC(C)C1COCOC1
InChIInChI=1S/C7H14O2/c1-6(2)7-3-8-5-9-4-7/h6-7H,3-5H2,1-2H3
InChIKeyIXRQQKHKWZMBRK-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.26
Rot. Bonds1

About 5-propan-2-yl-1,3-dioxane

5-propan-2-yl-1,3-dioxane (PubChem CID 12697737) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name5-propan-2-yl-1,3-dioxane
PubChem CID12697737
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name5-propan-2-yl-1,3-dioxane
SMILESCC(C)C1COCOC1
InChIInChI=1S/C7H14O2/c1-6(2)7-3-8-5-9-4-7/h6-7H,3-5H2,1-2H3
InChIKeyIXRQQKHKWZMBRK-UHFFFAOYSA-N
XLogP1.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-propan-2-yl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-dioxane?
The IUPAC name of 5-propan-2-yl-1,3-dioxane (CID 12697737) is 5-propan-2-yl-1,3-dioxane.
What is the SMILES notation for 5-propan-2-yl-1,3-dioxane?
The canonical SMILES for 5-propan-2-yl-1,3-dioxane is CC(C)C1COCOC1.
What is the InChIKey of 5-propan-2-yl-1,3-dioxane?
The InChIKey is IXRQQKHKWZMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(2)7-3-8-5-9-4-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-propan-2-yl-1,3-dioxane?
5-propan-2-yl-1,3-dioxane has a molecular weight of 130.19 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 12697737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).