methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate

C12H20O4 — CID 121001645

IUPACmethyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate
SMILESCOC(=O)C(OC)C1(C)CCCC(C)C1=O
InChIInChI=1S/C12H20O4/c1-8-6-5-7-12(2,9(8)13)10(15-3)11(14)16-4/h8,10H,5-7H2,1-4H3
InChIKeyMPPHMKWQBDGBRP-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.57
Rot. Bonds3

About methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate

methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate (PubChem CID 121001645) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate
PubChem CID121001645
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate
SMILESCOC(=O)C(OC)C1(C)CCCC(C)C1=O
InChIInChI=1S/C12H20O4/c1-8-6-5-7-12(2,9(8)13)10(15-3)11(14)16-4/h8,10H,5-7H2,1-4H3
InChIKeyMPPHMKWQBDGBRP-UHFFFAOYSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Oxaspiro(2.5)octane-2-carboxylic acid, 5,5,7-trimethyl-, ethyl ester
CID 108423
2-(3,3-Dimethylcyclohexyl)propionic acid ethoxycarbonylmethyl ester
CID 68576673
Methyl 3-cyclohexyl-2-methoxy-3-oxopropanoate
CID 13741743
Diethyl (2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate
CID 45382049
ethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
CID 122206729
ethyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate
CID 122206733
methyl (2R)-2-hydroxy-2-[(1S,5S)-5-methyl-2-oxocyclohexyl]acetate
CID 134859775
methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
CID 134859883
diethyl 2-[(1R)-2-cyclohexyl-1-ethoxy-2-oxoethyl]propanedioate
CID 146165239
Ethyl(3-methyl-2-oxocyclohexyl)(oxo)acetate
CID 221186
dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate
CID 12546460
[(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate
CID 15712429

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate?
The IUPAC name of methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate (CID 121001645) is methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate.
What is the SMILES notation for methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate?
The canonical SMILES for methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate is COC(=O)C(OC)C1(C)CCCC(C)C1=O.
What is the InChIKey of methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate?
The InChIKey is MPPHMKWQBDGBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8-6-5-7-12(2,9(8)13)10(15-3)11(14)16-4/h8,10H,5-7H2,1-4H3.
What are the key properties of methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate?
methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate has a molecular weight of 228.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate is sourced from PubChem (CID 121001645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).