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

C23H29FO4 — CID 21335109

IUPAC[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCCC3)OC2=O)c(C)c1F
InChIInChI=1S/C23H29FO4/c1-13-12-14(2)18(24)15(3)16(13)17-19(27-21(26)22(4,5)6)23(28-20(17)25)10-8-7-9-11-23/h12H,7-11H2,1-6H3
InChIKeyAQJYOKGTKUGKLG-UHFFFAOYSA-N
MW388.48 g/mol
LogP5.31
Rot. Bonds2

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

[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (PubChem CID 21335109) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
PubChem CID21335109
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCCC3)OC2=O)c(C)c1F
InChIInChI=1S/C23H29FO4/c1-13-12-14(2)18(24)15(3)16(13)17-19(27-21(26)22(4,5)6)23(28-20(17)25)10-8-7-9-11-23/h12H,7-11H2,1-6H3
InChIKeyAQJYOKGTKUGKLG-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.31
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] 2,2-dimethylpropanoate?
The IUPAC name of [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (CID 21335109) is [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCCC3)OC2=O)c(C)c1F.
What is the InChIKey of [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The InChIKey is AQJYOKGTKUGKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO4/c1-13-12-14(2)18(24)15(3)16(13)17-19(27-21(26)22(4,5)6)23(28-20(17)25)10-8-7-9-11-23/h12H,7-11H2,1-6H3.
What are the key properties of [3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
[3-(3-fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate has a molecular weight of 388.48 g/mol, XLogP of 5.31, 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 21335109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).