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

C15H28O3 — CID 166496450

IUPAC1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)CCC1OCC(C(=O)C(C)(C)C)CO1
InChIInChI=1S/C15H28O3/c1-14(2,3)8-7-12-17-9-11(10-18-12)13(16)15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyWVIJPCFMGHDWLM-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.42
Rot. Bonds3

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

1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 166496450) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one
PubChem CID166496450
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)CCC1OCC(C(=O)C(C)(C)C)CO1
InChIInChI=1S/C15H28O3/c1-14(2,3)8-7-12-17-9-11(10-18-12)13(16)15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyWVIJPCFMGHDWLM-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one (CID 166496450) is 1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one is CC(C)(C)CCC1OCC(C(=O)C(C)(C)C)CO1.
What is the InChIKey of 1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WVIJPCFMGHDWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-14(2,3)8-7-12-17-9-11(10-18-12)13(16)15(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of 1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one?
1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 256.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 166496450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).