1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one

C13H24O3 — CID 167227572

IUPAC1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one
SMILESCCCCC1OCC(C(=O)C(C)(C)C)CO1
InChIInChI=1S/C13H24O3/c1-5-6-7-11-15-8-10(9-16-11)12(14)13(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyZWPPIVKLPFDSEK-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.78
Rot. Bonds4

About 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one

1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one (PubChem CID 167227572) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one
PubChem CID167227572
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one
SMILESCCCCC1OCC(C(=O)C(C)(C)C)CO1
InChIInChI=1S/C13H24O3/c1-5-6-7-11-15-8-10(9-16-11)12(14)13(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyZWPPIVKLPFDSEK-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one (CID 167227572) is 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one is CCCCC1OCC(C(=O)C(C)(C)C)CO1.
What is the InChIKey of 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one?
The InChIKey is ZWPPIVKLPFDSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-6-7-11-15-8-10(9-16-11)12(14)13(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one?
1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 167227572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).