2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione

C10H16O5 — CID 141236108

IUPAC2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
SMILESCC1(CO)C(=O)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C10H16O5/c1-9(2,3)8-14-6(12)10(4,5-11)7(13)15-8/h8,11H,5H2,1-4H3
InChIKeyANJKESHVXDDIQC-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.46
Rot. Bonds1

About 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione

2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione (PubChem CID 141236108) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
PubChem CID141236108
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
SMILESCC1(CO)C(=O)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C10H16O5/c1-9(2,3)8-14-6(12)10(4,5-11)7(13)15-8/h8,11H,5H2,1-4H3
InChIKeyANJKESHVXDDIQC-UHFFFAOYSA-N
XLogP0.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(2R)-2-tert-butyl-6,6-dimethyl-1,3-dioxan-4-one
CID 14114159
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390
(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione
CID 102182327
(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
CID 11630460
(2R,3R,4R,6R)-6-tert-butyl-2,4-dimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362395
[(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol
CID 101372590
2-[(2S,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5-oxo-1,3-dioxolan-4-yl]-N,N-dimethylacetamide
CID 10615262
(2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one
CID 101350296
(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one
CID 10654873
2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione
CID 140975649

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione (CID 141236108) is 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione is CC1(CO)C(=O)OC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione?
The InChIKey is ANJKESHVXDDIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-9(2,3)8-14-6(12)10(4,5-11)7(13)15-8/h8,11H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione?
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione has a molecular weight of 216.23 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 141236108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).