sodium (2-methylpropan-2-yl)oxycarbonyl carbonate

C6H9NaO5 — CID 141211109

IUPACsodium (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)[O-].[Na+]
InChIInChI=1S/C6H10O5.Na/c1-6(2,3)11-5(9)10-4(7)8;/h1-3H3,(H,7,8);/q;+1/p-1
InChIKeyZWWXDSKNIWLKMY-UHFFFAOYSA-M
MW184.12 g/mol
LogP-2.71
Rot. Bonds

About sodium (2-methylpropan-2-yl)oxycarbonyl carbonate

sodium (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 141211109) has the molecular formula C6H9NaO5 and a molecular weight of 184.12 g/mol. Its IUPAC name is sodium (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Namesodium (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID141211109
Molecular FormulaC6H9NaO5
Molecular Weight184.12 g/mol
Exact Mass184.03
IUPAC Namesodium (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)[O-].[Na+]
InChIInChI=1S/C6H10O5.Na/c1-6(2,3)11-5(9)10-4(7)8;/h1-3H3,(H,7,8);/q;+1/p-1
InChIKeyZWWXDSKNIWLKMY-UHFFFAOYSA-M
XLogP-2.71
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.12
LogP ≤ 5-2.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carboxylatooxycarbonyl carbonate;bis(gadolinium(3+))
CID 170843196
tert-butyl hydroxy carbonate
CID 19428429
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
(2-methylpropan-2-yl)oxycarbonyl 2-methylbut-2-enoate
CID 175490230
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-hydroxy-3-methylbutanoate
CID 88521805
tert-butyl carboxy carbonate;1,4-dioxane
CID 158983783
sodium tert-butyl acetate
CID 22391906
tert-butyl (propan-2-ylideneamino) carbonate
CID 11116536
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonyloxy]hydrazinyl] carbonate
CID 22076491
tert-butyl carboxy carbonate;N,N-diethylethanamine
CID 158174670

Frequently Asked Questions

What is the IUPAC name of sodium (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of sodium (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 141211109) is sodium (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for sodium (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for sodium (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)OC(=O)[O-].[Na+].
What is the InChIKey of sodium (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is ZWWXDSKNIWLKMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O5.Na/c1-6(2,3)11-5(9)10-4(7)8;/h1-3H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium (2-methylpropan-2-yl)oxycarbonyl carbonate?
sodium (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 184.12 g/mol, XLogP of -2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 141211109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).