[2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate

C13H24O4 — CID 156509928

IUPAC[2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate
SMILESCCC(=O)OCC(C)(C)C1OCCC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-6-10(14)16-9-12(2,3)11-15-8-7-13(4,5)17-11/h11H,6-9H2,1-5H3
InChIKeyIHDRZZMIZUXJGM-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.51
Rot. Bonds4

About [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate

[2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate (PubChem CID 156509928) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate
PubChem CID156509928
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name[2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate
SMILESCCC(=O)OCC(C)(C)C1OCCC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-6-10(14)16-9-12(2,3)11-15-8-7-13(4,5)17-11/h11H,6-9H2,1-5H3
InChIKeyIHDRZZMIZUXJGM-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate 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 [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate?
The IUPAC name of [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate (CID 156509928) is [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate.
What is the SMILES notation for [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate?
The canonical SMILES for [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate is CCC(=O)OCC(C)(C)C1OCCC(C)(C)O1.
What is the InChIKey of [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate?
The InChIKey is IHDRZZMIZUXJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-10(14)16-9-12(2,3)11-15-8-7-13(4,5)17-11/h11H,6-9H2,1-5H3.
What are the key properties of [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate?
[2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate has a molecular weight of 244.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] propanoate is sourced from PubChem (CID 156509928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).