tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C14H20O6 — CID 12038446

IUPACtert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C14H20O6/c1-13(2,3)19-11(16)7-9(15)6-10-8-12(17)20-14(4,5)18-10/h8H,6-7H2,1-5H3
InChIKeyLYESXTBZKMGWMM-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 12038446) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID12038446
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nametert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C14H20O6/c1-13(2,3)19-11(16)7-9(15)6-10-8-12(17)20-14(4,5)18-10/h8H,6-7H2,1-5H3
InChIKeyLYESXTBZKMGWMM-UHFFFAOYSA-N
XLogP1.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 44518232
1-(2,2-Dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
CID 45103272
Methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
CID 101117299
methyl (4Z)-6-{[4-(2,2-dimethyl-6-oxo-2,6-dihydro-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy}-4-methylhex-4-enoate
CID 102131824
2,2,6-Trimethyl-5-propionyl-[1,3]dioxin-4-one
CID 10726613
2,2-Dimethyl-6-(4-oxopentyl)-1,3-dioxin-4-one
CID 14559528
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 56958792
3,7-Dimethylocta-2,6-dienyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 76448866
2,2-Dimethyl-6-(2-oxopentyl)-1,3-dioxin-4-one
CID 156810655
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione
CID 25033610
6-[3-(2,2-Dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 53253267
3-Methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 56649928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 12038446) is tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is CC(C)(C)OC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is LYESXTBZKMGWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-13(2,3)19-11(16)7-9(15)6-10-8-12(17)20-14(4,5)18-10/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 284.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 12038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).