methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate

C11H16O3 — CID 141136140

IUPACmethyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate
SMILESCOC(=O)CC1C(=O)CC(C)=CC1C
InChIInChI=1S/C11H16O3/c1-7-4-8(2)9(10(12)5-7)6-11(13)14-3/h4,8-9H,5-6H2,1-3H3
InChIKeyINGRTUNDFXLDHX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate

methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate (PubChem CID 141136140) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate
PubChem CID141136140
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate
SMILESCOC(=O)CC1C(=O)CC(C)=CC1C
InChIInChI=1S/C11H16O3/c1-7-4-8(2)9(10(12)5-7)6-11(13)14-3/h4,8-9H,5-6H2,1-3H3
InChIKeyINGRTUNDFXLDHX-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate
CID 23391669
methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071878
methyl 2-[(2S)-5-oxopyrrolidin-2-yl]acetate
CID 10877378
methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate
CID 15278415
methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate
CID 139265982
methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate
CID 131155991
methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate
CID 11044162
methyl 2-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)acetate
CID 14089289
methyl 3-[(3R,6R)-1,3,6-trimethyl-4-oxopiperidin-3-yl]propanoate
CID 2058555
methyl 7-(2-acetyl-5-oxocyclopentyl)heptanoate
CID 12997158
methyl 3-[(3S,6S)-1,3,6-trimethyl-4-oxopiperidin-3-yl]propanoate
CID 6358680
methyl 3-(4-methyl-2,6-dioxopiperidin-1-yl)propanoate
CID 79506636

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate?
The IUPAC name of methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate (CID 141136140) is methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate?
The canonical SMILES for methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate is COC(=O)CC1C(=O)CC(C)=CC1C.
What is the InChIKey of methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate?
The InChIKey is INGRTUNDFXLDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-4-8(2)9(10(12)5-7)6-11(13)14-3/h4,8-9H,5-6H2,1-3H3.
What are the key properties of methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate?
methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dimethyl-6-oxocyclohex-3-en-1-yl)acetate is sourced from PubChem (CID 141136140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).