1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one

C10H14O3 — CID 14715041

IUPAC1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCC(C)(C)C1=CC(=O)C12OCCO2
InChIInChI=1S/C10H14O3/c1-9(2,3)7-6-8(11)10(7)12-4-5-13-10/h6H,4-5H2,1-3H3
InChIKeyFCKYWMWVAJHGJL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds

About 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one

1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (PubChem CID 14715041) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.

Molecular Properties

Compound Name1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
PubChem CID14715041
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCC(C)(C)C1=CC(=O)C12OCCO2
InChIInChI=1S/C10H14O3/c1-9(2,3)7-6-8(11)10(7)12-4-5-13-10/h6H,4-5H2,1-3H3
InChIKeyFCKYWMWVAJHGJL-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715039
2-Tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715042
1-Tert-butyl-2-hex-1-ynyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715048
1,2-Dimethyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 45083077

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The IUPAC name of 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (CID 14715041) is 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.
What is the SMILES notation for 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The canonical SMILES for 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is CC(C)(C)C1=CC(=O)C12OCCO2.
What is the InChIKey of 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The InChIKey is FCKYWMWVAJHGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-9(2,3)7-6-8(11)10(7)12-4-5-13-10/h6H,4-5H2,1-3H3.
What are the key properties of 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one has a molecular weight of 182.22 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is sourced from PubChem (CID 14715041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).