2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one

C11H20O3 — CID 550947

IUPAC2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
SMILESCC1OC(C(C)(C)C)OC(=O)C1(C)C
InChIInChI=1S/C11H20O3/c1-7-11(5,6)8(12)14-9(13-7)10(2,3)4/h7,9H,1-6H3
InChIKeyYZBJBZSVYHRLLU-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.35
Rot. Bonds

About 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one

2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one (PubChem CID 550947) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
PubChem CID550947
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
SMILESCC1OC(C(C)(C)C)OC(=O)C1(C)C
InChIInChI=1S/C11H20O3/c1-7-11(5,6)8(12)14-9(13-7)10(2,3)4/h7,9H,1-6H3
InChIKeyYZBJBZSVYHRLLU-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390
(2R,3R,4R,6R)-6-tert-butyl-2,4-dimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362395
(4R)-8-tert-butyl-4,10-dimethyl-7,9-dioxa-1,2-diazaspiro[4.5]dec-1-en-6-one
CID 100955096
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 10608514
(2R,5R)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one
CID 91701869
(2R)-2-tert-butyl-6,6-dimethyl-1,3-dioxan-4-one
CID 14114159
(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one
CID 10654873
4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one
CID 129073905
(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
CID 11770048
(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one
CID 100924143

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one?
The IUPAC name of 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one (CID 550947) is 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one.
What is the SMILES notation for 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one?
The canonical SMILES for 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one is CC1OC(C(C)(C)C)OC(=O)C1(C)C.
What is the InChIKey of 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one?
The InChIKey is YZBJBZSVYHRLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-7-11(5,6)8(12)14-9(13-7)10(2,3)4/h7,9H,1-6H3.
What are the key properties of 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one?
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one has a molecular weight of 200.28 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one is sourced from PubChem (CID 550947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).