8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one

C11H13BrO3 — CID 12564098

IUPAC8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one
SMILESCC1(Br)C=CC2(C=C1)OC(=O)C(C)(C)O2
InChIInChI=1S/C11H13BrO3/c1-9(2)8(13)14-11(15-9)6-4-10(3,12)5-7-11/h4-7H,1-3H3
InChIKeyWGKLYYZSWAAZHU-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.31
Rot. Bonds

About 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one

8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one (PubChem CID 12564098) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one.

Molecular Properties

Compound Name8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one
PubChem CID12564098
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one
SMILESCC1(Br)C=CC2(C=C1)OC(=O)C(C)(C)O2
InChIInChI=1S/C11H13BrO3/c1-9(2)8(13)14-11(15-9)6-4-10(3,12)5-7-11/h4-7H,1-3H3
InChIKeyWGKLYYZSWAAZHU-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one?
The IUPAC name of 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one (CID 12564098) is 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one.
What is the SMILES notation for 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one?
The canonical SMILES for 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one is CC1(Br)C=CC2(C=C1)OC(=O)C(C)(C)O2.
What is the InChIKey of 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one?
The InChIKey is WGKLYYZSWAAZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-9(2)8(13)14-11(15-9)6-4-10(3,12)5-7-11/h4-7H,1-3H3.
What are the key properties of 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one?
8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one has a molecular weight of 273.13 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,3,8-trimethyl-1,4-dioxaspiro[4.5]deca-6,9-dien-2-one is sourced from PubChem (CID 12564098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).