tert-butyl carboxy carbonate;1,4-dioxane

C10H18O7 — CID 158983783

IUPACtert-butyl carboxy carbonate;1,4-dioxane
SMILESC1COCCO1.CC(C)(C)OC(=O)OC(=O)O
InChIInChI=1S/C6H10O5.C4H8O2/c1-6(2,3)11-5(9)10-4(7)8;1-2-6-4-3-5-1/h1-3H3,(H,7,8);1-4H2
InChIKeyJPHVITXRLFDNOZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.65
Rot. Bonds

About tert-butyl carboxy carbonate;1,4-dioxane

tert-butyl carboxy carbonate;1,4-dioxane (PubChem CID 158983783) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is tert-butyl carboxy carbonate;1,4-dioxane.

Molecular Properties

Compound Nametert-butyl carboxy carbonate;1,4-dioxane
PubChem CID158983783
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Nametert-butyl carboxy carbonate;1,4-dioxane
SMILESC1COCCO1.CC(C)(C)OC(=O)OC(=O)O
InChIInChI=1S/C6H10O5.C4H8O2/c1-6(2,3)11-5(9)10-4(7)8;1-2-6-4-3-5-1/h1-3H3,(H,7,8);1-4H2
InChIKeyJPHVITXRLFDNOZ-UHFFFAOYSA-N
XLogP1.65
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
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 carboxy carbonate;N,N-diethylethanamine
CID 158174670
tert-butyl prop-2-enoate;1,4-dioxane
CID 174977908
tert-butyl acetate;oxolane
CID 174954006
tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine
CID 159113501
sodium (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 141211109
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
tert-butyl carboxyoxyperoxy carbonate
CID 54274737
dicarboxy carbonate
CID 18671322
2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane
CID 161175601
tert-butyl hydroxy carbonate
CID 19428429
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102

Frequently Asked Questions

What is the IUPAC name of tert-butyl carboxy carbonate;1,4-dioxane?
The IUPAC name of tert-butyl carboxy carbonate;1,4-dioxane (CID 158983783) is tert-butyl carboxy carbonate;1,4-dioxane.
What is the SMILES notation for tert-butyl carboxy carbonate;1,4-dioxane?
The canonical SMILES for tert-butyl carboxy carbonate;1,4-dioxane is C1COCCO1.CC(C)(C)OC(=O)OC(=O)O.
What is the InChIKey of tert-butyl carboxy carbonate;1,4-dioxane?
The InChIKey is JPHVITXRLFDNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5.C4H8O2/c1-6(2,3)11-5(9)10-4(7)8;1-2-6-4-3-5-1/h1-3H3,(H,7,8);1-4H2.
What are the key properties of tert-butyl carboxy carbonate;1,4-dioxane?
tert-butyl carboxy carbonate;1,4-dioxane has a molecular weight of 250.25 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carboxy carbonate;1,4-dioxane is sourced from PubChem (CID 158983783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).