3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

C11H13BrO5 — CID 71401739

IUPAC3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1CC2(CC(C)(C(=O)CBr)OC2=O)C(=O)O1
InChIInChI=1S/C11H13BrO5/c1-6-3-11(8(14)16-6)5-10(2,7(13)4-12)17-9(11)15/h6H,3-5H2,1-2H3
InChIKeyVYZYYJFXENIVFK-UHFFFAOYSA-N
MW305.12 g/mol
LogP0.98
Rot. Bonds2

About 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 71401739) has the molecular formula C11H13BrO5 and a molecular weight of 305.12 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID71401739
Molecular FormulaC11H13BrO5
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Name3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1CC2(CC(C)(C(=O)CBr)OC2=O)C(=O)O1
InChIInChI=1S/C11H13BrO5/c1-6-3-11(8(14)16-6)5-10(2,7(13)4-12)17-9(11)15/h6H,3-5H2,1-2H3
InChIKeyVYZYYJFXENIVFK-UHFFFAOYSA-N
XLogP0.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 71401739) is 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC1CC2(CC(C)(C(=O)CBr)OC2=O)C(=O)O1.
What is the InChIKey of 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is VYZYYJFXENIVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO5/c1-6-3-11(8(14)16-6)5-10(2,7(13)4-12)17-9(11)15/h6H,3-5H2,1-2H3.
What are the key properties of 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 305.12 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 71401739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).