(2-methyl-4-oxocyclohex-2-en-1-yl) acetate

C9H12O3 — CID 10986648

IUPAC(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1CCC(=O)C=C1C
InChIInChI=1S/C9H12O3/c1-6-5-8(11)3-4-9(6)12-7(2)10/h5,9H,3-4H2,1-2H3
InChIKeyXLGKYDZKNNSBDQ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds1

About (2-methyl-4-oxocyclohex-2-en-1-yl) acetate

(2-methyl-4-oxocyclohex-2-en-1-yl) acetate (PubChem CID 10986648) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2-methyl-4-oxocyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
PubChem CID10986648
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1CCC(=O)C=C1C
InChIInChI=1S/C9H12O3/c1-6-5-8(11)3-4-9(6)12-7(2)10/h5,9H,3-4H2,1-2H3
InChIKeyXLGKYDZKNNSBDQ-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-2,3-dimethylcyclopent-2-en-1-yl] acetate
CID 162420340
(4S)-4-hydroxy-3-methylcyclohex-2-en-1-one
CID 11550009
(3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate
CID 85439559
methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 102385443
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
(5-hydroxy-6-methyl-2,3-dihydro-1H-inden-1-yl) acetate
CID 174515763
[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
CID 22812774
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid
CID 142979886
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 174501527
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxocyclohex-2-en-1-yl) acetate?
The IUPAC name of (2-methyl-4-oxocyclohex-2-en-1-yl) acetate (CID 10986648) is (2-methyl-4-oxocyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (2-methyl-4-oxocyclohex-2-en-1-yl) acetate?
The canonical SMILES for (2-methyl-4-oxocyclohex-2-en-1-yl) acetate is CC(=O)OC1CCC(=O)C=C1C.
What is the InChIKey of (2-methyl-4-oxocyclohex-2-en-1-yl) acetate?
The InChIKey is XLGKYDZKNNSBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-5-8(11)3-4-9(6)12-7(2)10/h5,9H,3-4H2,1-2H3.
What are the key properties of (2-methyl-4-oxocyclohex-2-en-1-yl) acetate?
(2-methyl-4-oxocyclohex-2-en-1-yl) acetate has a molecular weight of 168.19 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxocyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 10986648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).