[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate

C20H23FO4 — CID 21335110

IUPAC[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCC(=O)OC1=C(c2c(C)cc(C)c(F)c2C)C(=O)OC12CCCCC2
InChIInChI=1S/C20H23FO4/c1-11-10-12(2)17(21)13(3)15(11)16-18(24-14(4)22)20(25-19(16)23)8-6-5-7-9-20/h10H,5-9H2,1-4H3
InChIKeyXXXOYCKORYJRJN-UHFFFAOYSA-N
MW346.40 g/mol
LogP4.28
Rot. Bonds2

About [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate

[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate (PubChem CID 21335110) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate.

Molecular Properties

Compound Name[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
PubChem CID21335110
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCC(=O)OC1=C(c2c(C)cc(C)c(F)c2C)C(=O)OC12CCCCC2
InChIInChI=1S/C20H23FO4/c1-11-10-12(2)17(21)13(3)15(11)16-18(24-14(4)22)20(25-19(16)23)8-6-5-7-9-20/h10H,5-9H2,1-4H3
InChIKeyXXXOYCKORYJRJN-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
The IUPAC name of [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate (CID 21335110) is [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate.
What is the SMILES notation for [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
The canonical SMILES for [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate is CC(=O)OC1=C(c2c(C)cc(C)c(F)c2C)C(=O)OC12CCCCC2.
What is the InChIKey of [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
The InChIKey is XXXOYCKORYJRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4/c1-11-10-12(2)17(21)13(3)15(11)16-18(24-14(4)22)20(25-19(16)23)8-6-5-7-9-20/h10H,5-9H2,1-4H3.
What are the key properties of [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate has a molecular weight of 346.40 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate is sourced from PubChem (CID 21335110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).