(5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate

C9H11FO3 — CID 70517526

IUPAC(5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1(C)C=CC(=O)C1(C)F
InChIInChI=1S/C9H11FO3/c1-6(11)13-8(2)5-4-7(12)9(8,3)10/h4-5H,1-3H3
InChIKeyOJQBVSGXMKBXHZ-UHFFFAOYSA-N
MW186.18 g/mol
LogP1.18
Rot. Bonds1

About (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate

(5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate (PubChem CID 70517526) has the molecular formula C9H11FO3 and a molecular weight of 186.18 g/mol. Its IUPAC name is (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
PubChem CID70517526
Molecular FormulaC9H11FO3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name(5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1(C)C=CC(=O)C1(C)F
InChIInChI=1S/C9H11FO3/c1-6(11)13-8(2)5-4-7(12)9(8,3)10/h4-5H,1-3H3
InChIKeyOJQBVSGXMKBXHZ-UHFFFAOYSA-N
XLogP1.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
The IUPAC name of (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate (CID 70517526) is (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
The canonical SMILES for (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate is CC(=O)OC1(C)C=CC(=O)C1(C)F.
What is the InChIKey of (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
The InChIKey is OJQBVSGXMKBXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3/c1-6(11)13-8(2)5-4-7(12)9(8,3)10/h4-5H,1-3H3.
What are the key properties of (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
(5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate has a molecular weight of 186.18 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 70517526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).