3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione

C16H17BrO3 — CID 90927768

IUPAC3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
SMILESCc1cc(Br)ccc1C1C(=O)OC2(CCCCC2)C1=O
InChIInChI=1S/C16H17BrO3/c1-10-9-11(17)5-6-12(10)13-14(18)16(20-15(13)19)7-3-2-4-8-16/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyDJCADUPTWFDPGX-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.67
Rot. Bonds1

About 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione

3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione (PubChem CID 90927768) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
PubChem CID90927768
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
SMILESCc1cc(Br)ccc1C1C(=O)OC2(CCCCC2)C1=O
InChIInChI=1S/C16H17BrO3/c1-10-9-11(17)5-6-12(10)13-14(18)16(20-15(13)19)7-3-2-4-8-16/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyDJCADUPTWFDPGX-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione (CID 90927768) is 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione is Cc1cc(Br)ccc1C1C(=O)OC2(CCCCC2)C1=O.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
The InChIKey is DJCADUPTWFDPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-10-9-11(17)5-6-12(10)13-14(18)16(20-15(13)19)7-3-2-4-8-16/h5-6,9,13H,2-4,7-8H2,1H3.
What are the key properties of 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione has a molecular weight of 337.21 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-1-oxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 90927768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).