4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione

C18H22O3 — CID 2905137

IUPAC4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCCC1C(=O)C2(CCCCC2)C(=O)OC1c1ccccc1
InChIInChI=1S/C18H22O3/c1-2-14-15(13-9-5-3-6-10-13)21-17(20)18(16(14)19)11-7-4-8-12-18/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3
InChIKeyFVNKTZFGKSBVOK-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.83
Rot. Bonds2

About 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione

4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione (PubChem CID 2905137) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione
PubChem CID2905137
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCCC1C(=O)C2(CCCCC2)C(=O)OC1c1ccccc1
InChIInChI=1S/C18H22O3/c1-2-14-15(13-9-5-3-6-10-13)21-17(20)18(16(14)19)11-7-4-8-12-18/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3
InChIKeyFVNKTZFGKSBVOK-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.83
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 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione (CID 2905137) is 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione is CCC1C(=O)C2(CCCCC2)C(=O)OC1c1ccccc1.
What is the InChIKey of 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione?
The InChIKey is FVNKTZFGKSBVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-2-14-15(13-9-5-3-6-10-13)21-17(20)18(16(14)19)11-7-4-8-12-18/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3.
What are the key properties of 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione?
4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione has a molecular weight of 286.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 2905137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).