tert-butyl methyl carbonate

C6H12O3 — CID 545995

IUPACtert-butyl methyl carbonate
SMILESCOC(=O)OC(C)(C)C
InChIInChI=1S/C6H12O3/c1-6(2,3)9-5(7)8-4/h1-4H3
InChIKeyQRKULNUXBVSTBL-UHFFFAOYSA-N
MW132.16 g/mol
LogP1.57
Rot. Bonds

About tert-butyl methyl carbonate

tert-butyl methyl carbonate (PubChem CID 545995) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is tert-butyl methyl carbonate.

Molecular Properties

Compound Nametert-butyl methyl carbonate
PubChem CID545995
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Nametert-butyl methyl carbonate
SMILESCOC(=O)OC(C)(C)C
InChIInChI=1S/C6H12O3/c1-6(2,3)9-5(7)8-4/h1-4H3
InChIKeyQRKULNUXBVSTBL-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl methyl carbonate?
The IUPAC name of tert-butyl methyl carbonate (CID 545995) is tert-butyl methyl carbonate.
What is the SMILES notation for tert-butyl methyl carbonate?
The canonical SMILES for tert-butyl methyl carbonate is COC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl methyl carbonate?
The InChIKey is QRKULNUXBVSTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-6(2,3)9-5(7)8-4/h1-4H3.
What are the key properties of tert-butyl methyl carbonate?
tert-butyl methyl carbonate has a molecular weight of 132.16 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl methyl carbonate is sourced from PubChem (CID 545995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).