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

C9H12O3 — CID 22768572

IUPAC(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C1(C)C
InChIInChI=1S/C9H12O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,8H,1-3H3
InChIKeyWKBYVINTAUMOEO-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

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

(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate (PubChem CID 22768572) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
PubChem CID22768572
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C1(C)C
InChIInChI=1S/C9H12O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,8H,1-3H3
InChIKeyWKBYVINTAUMOEO-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
The IUPAC name of (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate (CID 22768572) is (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
The canonical SMILES for (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate is CC(=O)OC1C=CC(=O)C1(C)C.
What is the InChIKey of (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
The InChIKey is WKBYVINTAUMOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,8H,1-3H3.
What are the key properties of (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 22768572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).