2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one

C13H24O3 — CID 23249715

IUPAC2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one
SMILESCCCC(=O)C(C)(C)C1CCOC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-6-7-10(14)12(2,3)11-8-9-15-13(4,5)16-11/h11H,6-9H2,1-5H3
InChIKeyQHXXWZLTJOQQNF-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds4

About 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one

2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one (PubChem CID 23249715) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one
PubChem CID23249715
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one
SMILESCCCC(=O)C(C)(C)C1CCOC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-6-7-10(14)12(2,3)11-8-9-15-13(4,5)16-11/h11H,6-9H2,1-5H3
InChIKeyQHXXWZLTJOQQNF-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
CID 11127633
(4S)-4-(2-methyl-3-oxo-hept-6-en-2-yl)-2,2-dimethyl-[1,3]dioxane
CID 10171428
(4S)-4-(2-methyl-3-oxo-butan-2-yl)-2,2-dimethyl-[1,3]dioxane
CID 68808731
(3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10845724
3,3-Dimethyl-2,4-dioxaspiro[5,5]undecan-9-one
CID 28286198
(2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one
CID 51051253
(4R)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-2,3-dione
CID 134972642
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one
CID 11289882
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methyloct-7-yn-3-one
CID 12119822
1-(5-Octyl-1,3-dioxan-5-yl)ethanone
CID 19895266
CID 21334029
CID 21334029
3-(2,2-Dimethyl-1,3-dioxan-4-yl)-3-methylbutan-2-one
CID 23249713

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one (CID 23249715) is 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one is CCCC(=O)C(C)(C)C1CCOC(C)(C)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one?
The InChIKey is QHXXWZLTJOQQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-7-10(14)12(2,3)11-8-9-15-13(4,5)16-11/h11H,6-9H2,1-5H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one?
2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one has a molecular weight of 228.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one is sourced from PubChem (CID 23249715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).