ditert-butyl carbonate

C9H18O3 — CID 10219638

IUPACditert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3/c1-8(2,3)11-7(10)12-9(4,5)6/h1-6H3
InChIKeyODCCJTMPMUFERV-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.74
Rot. Bonds

About ditert-butyl carbonate

ditert-butyl carbonate (PubChem CID 10219638) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ditert-butyl carbonate.

Molecular Properties

Compound Nameditert-butyl carbonate
PubChem CID10219638
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameditert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C9H18O3/c1-8(2,3)11-7(10)12-9(4,5)6/h1-6H3
InChIKeyODCCJTMPMUFERV-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl carbonate?
The IUPAC name of ditert-butyl carbonate (CID 10219638) is ditert-butyl carbonate.
What is the SMILES notation for ditert-butyl carbonate?
The canonical SMILES for ditert-butyl carbonate is CC(C)(C)OC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl carbonate?
The InChIKey is ODCCJTMPMUFERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2,3)11-7(10)12-9(4,5)6/h1-6H3.
What are the key properties of ditert-butyl carbonate?
ditert-butyl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl carbonate is sourced from PubChem (CID 10219638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).