tert-butyl spiro[2.5]octan-6-yl carbonate

C13H22O3 — CID 68856404

IUPACtert-butyl spiro[2.5]octan-6-yl carbonate
SMILESCC(C)(C)OC(=O)OC1CCC2(CC1)CC2
InChIInChI=1S/C13H22O3/c1-12(2,3)16-11(14)15-10-4-6-13(7-5-10)8-9-13/h10H,4-9H2,1-3H3
InChIKeyDIGQEHQFHMHQCJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl spiro[2.5]octan-6-yl carbonate

tert-butyl spiro[2.5]octan-6-yl carbonate (PubChem CID 68856404) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl spiro[2.5]octan-6-yl carbonate.

Molecular Properties

Compound Nametert-butyl spiro[2.5]octan-6-yl carbonate
PubChem CID68856404
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl spiro[2.5]octan-6-yl carbonate
SMILESCC(C)(C)OC(=O)OC1CCC2(CC1)CC2
InChIInChI=1S/C13H22O3/c1-12(2,3)16-11(14)15-10-4-6-13(7-5-10)8-9-13/h10H,4-9H2,1-3H3
InChIKeyDIGQEHQFHMHQCJ-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl spiro[2.5]octan-6-yl carbonate?
The IUPAC name of tert-butyl spiro[2.5]octan-6-yl carbonate (CID 68856404) is tert-butyl spiro[2.5]octan-6-yl carbonate.
What is the SMILES notation for tert-butyl spiro[2.5]octan-6-yl carbonate?
The canonical SMILES for tert-butyl spiro[2.5]octan-6-yl carbonate is CC(C)(C)OC(=O)OC1CCC2(CC1)CC2.
What is the InChIKey of tert-butyl spiro[2.5]octan-6-yl carbonate?
The InChIKey is DIGQEHQFHMHQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2,3)16-11(14)15-10-4-6-13(7-5-10)8-9-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl spiro[2.5]octan-6-yl carbonate?
tert-butyl spiro[2.5]octan-6-yl carbonate has a molecular weight of 226.32 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl spiro[2.5]octan-6-yl carbonate is sourced from PubChem (CID 68856404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).