2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one

C16H19FO2 — CID 20665986

IUPAC2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)C(C)(C)CC2=O)c(C)c1F
InChIInChI=1S/C16H19FO2/c1-8-6-9(2)14(17)10(3)12(8)13-11(18)7-16(4,5)15(13)19/h6,19H,7H2,1-5H3
InChIKeyJQBMHGYDLRGYCH-UHFFFAOYSA-N
MW262.32 g/mol
LogP4.02
Rot. Bonds1

About 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one

2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one (PubChem CID 20665986) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one
PubChem CID20665986
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)C(C)(C)CC2=O)c(C)c1F
InChIInChI=1S/C16H19FO2/c1-8-6-9(2)14(17)10(3)12(8)13-11(18)7-16(4,5)15(13)19/h6,19H,7H2,1-5H3
InChIKeyJQBMHGYDLRGYCH-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one?
The IUPAC name of 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one (CID 20665986) is 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one is Cc1cc(C)c(C2=C(O)C(C)(C)CC2=O)c(C)c1F.
What is the InChIKey of 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one?
The InChIKey is JQBMHGYDLRGYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2/c1-8-6-9(2)14(17)10(3)12(8)13-11(18)7-16(4,5)15(13)19/h6,19H,7H2,1-5H3.
What are the key properties of 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one?
2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one has a molecular weight of 262.32 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 20665986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).