tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate

C17H28O6 — CID 164665275

IUPACtert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate
SMILESCCC(=O)C(C)C(=O)C(C)C(=O)C(C)COC(=O)OC(C)(C)C
InChIInChI=1S/C17H28O6/c1-8-13(18)11(3)15(20)12(4)14(19)10(2)9-22-16(21)23-17(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyNNYYUBDSOWFHFR-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.96
Rot. Bonds8

About tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate

tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate (PubChem CID 164665275) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate.

Molecular Properties

Compound Nametert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate
PubChem CID164665275
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Nametert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate
SMILESCCC(=O)C(C)C(=O)C(C)C(=O)C(C)COC(=O)OC(C)(C)C
InChIInChI=1S/C17H28O6/c1-8-13(18)11(3)15(20)12(4)14(19)10(2)9-22-16(21)23-17(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyNNYYUBDSOWFHFR-UHFFFAOYSA-N
XLogP2.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.96
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

tert-butyl 2-methyl-3-oxopentanoate
CID 11412794
(2-methylpropan-2-yl)oxycarbonyl 3-amino-2-methylpropanoate
CID 174535186
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87709759
tert-butyl N-hydroxy-N-(3-oxopentan-2-yl)carbamate
CID 87963797
1-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-3-one
CID 72819705
tert-butyl 3-methylpentan-2-yl carbonate
CID 129191727
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate?
The IUPAC name of tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate (CID 164665275) is tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate.
What is the SMILES notation for tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate?
The canonical SMILES for tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate is CCC(=O)C(C)C(=O)C(C)C(=O)C(C)COC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate?
The InChIKey is NNYYUBDSOWFHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-8-13(18)11(3)15(20)12(4)14(19)10(2)9-22-16(21)23-17(5,6)7/h10-12H,8-9H2,1-7H3.
What are the key properties of tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate?
tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate has a molecular weight of 328.41 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate is sourced from PubChem (CID 164665275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).