3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione

C18H21FO3 — CID 54438832

IUPAC3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)OC3(CCCCC3)C2=O)c(C)c1F
InChIInChI=1S/C18H21FO3/c1-10-9-11(2)15(19)12(3)13(10)14-16(20)18(22-17(14)21)7-5-4-6-8-18/h9,14H,4-8H2,1-3H3
InChIKeyWMQJPYANUBBRTH-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.66
Rot. Bonds1

About 3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione

3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione (PubChem CID 54438832) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
PubChem CID54438832
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)OC3(CCCCC3)C2=O)c(C)c1F
InChIInChI=1S/C18H21FO3/c1-10-9-11(2)15(19)12(3)13(10)14-16(20)18(22-17(14)21)7-5-4-6-8-18/h9,14H,4-8H2,1-3H3
InChIKeyWMQJPYANUBBRTH-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.66
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-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione (CID 54438832) is 3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione is Cc1cc(C)c(C2C(=O)OC3(CCCCC3)C2=O)c(C)c1F.
What is the InChIKey of 3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
The InChIKey is WMQJPYANUBBRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO3/c1-10-9-11(2)15(19)12(3)13(10)14-16(20)18(22-17(14)21)7-5-4-6-8-18/h9,14H,4-8H2,1-3H3.
What are the key properties of 3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione?
3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione has a molecular weight of 304.36 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2,4,6-trimethylphenyl)-1-oxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 54438832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).