tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate

C16H26O4 — CID 102287721

IUPACtert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1=CCC2(COC(C)(C)OC2)C1
InChIInChI=1S/C16H26O4/c1-14(2,3)20-13(17)8-12-6-7-16(9-12)10-18-15(4,5)19-11-16/h6H,7-11H2,1-5H3
InChIKeyFQXCLSSSPNMXNN-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate

tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate (PubChem CID 102287721) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate
PubChem CID102287721
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nametert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1=CCC2(COC(C)(C)OC2)C1
InChIInChI=1S/C16H26O4/c1-14(2,3)20-13(17)8-12-6-7-16(9-12)10-18-15(4,5)19-11-16/h6H,7-11H2,1-5H3
InChIKeyFQXCLSSSPNMXNN-UHFFFAOYSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate?
The IUPAC name of tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate (CID 102287721) is tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate is CC(C)(C)OC(=O)CC1=CCC2(COC(C)(C)OC2)C1.
What is the InChIKey of tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate?
The InChIKey is FQXCLSSSPNMXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2,3)20-13(17)8-12-6-7-16(9-12)10-18-15(4,5)19-11-16/h6H,7-11H2,1-5H3.
What are the key properties of tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate?
tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate has a molecular weight of 282.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(8,8-dimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)acetate is sourced from PubChem (CID 102287721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).