tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate

C13H20O5 — CID 126565085

IUPACtert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate
SMILESCC(C)(C)OC(=O)OC1C=CCC2(C1)OCCO2
InChIInChI=1S/C13H20O5/c1-12(2,3)18-11(14)17-10-5-4-6-13(9-10)15-7-8-16-13/h4-5,10H,6-9H2,1-3H3
InChIKeyBESMJGNIWNJHJF-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate

tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate (PubChem CID 126565085) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate.

Molecular Properties

Compound Nametert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate
PubChem CID126565085
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nametert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate
SMILESCC(C)(C)OC(=O)OC1C=CCC2(C1)OCCO2
InChIInChI=1S/C13H20O5/c1-12(2,3)18-11(14)17-10-5-4-6-13(9-10)15-7-8-16-13/h4-5,10H,6-9H2,1-3H3
InChIKeyBESMJGNIWNJHJF-UHFFFAOYSA-N
XLogP2.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate?
The IUPAC name of tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate (CID 126565085) is tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate.
What is the SMILES notation for tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate?
The canonical SMILES for tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate is CC(C)(C)OC(=O)OC1C=CCC2(C1)OCCO2.
What is the InChIKey of tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate?
The InChIKey is BESMJGNIWNJHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-12(2,3)18-11(14)17-10-5-4-6-13(9-10)15-7-8-16-13/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate?
tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate has a molecular weight of 256.30 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-dioxaspiro[4.5]dec-8-en-7-yl carbonate is sourced from PubChem (CID 126565085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).