1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one

C14H26O3 — CID 166496445

IUPAC1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)CC1OCC(C(=O)C(C)(C)C)CO1
InChIInChI=1S/C14H26O3/c1-13(2,3)7-11-16-8-10(9-17-11)12(15)14(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyWPZCMIGEFWRHQW-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.03
Rot. Bonds2

About 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one

1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 166496445) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one
PubChem CID166496445
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)CC1OCC(C(=O)C(C)(C)C)CO1
InChIInChI=1S/C14H26O3/c1-13(2,3)7-11-16-8-10(9-17-11)12(15)14(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyWPZCMIGEFWRHQW-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one 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 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one (CID 166496445) is 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one is CC(C)(C)CC1OCC(C(=O)C(C)(C)C)CO1.
What is the InChIKey of 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WPZCMIGEFWRHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-13(2,3)7-11-16-8-10(9-17-11)12(15)14(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one?
1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 242.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 166496445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).