methyl 3-oxo-2-(3-oxocyclohexyl)butanoate

C11H16O4 — CID 11715454

IUPACmethyl 3-oxo-2-(3-oxocyclohexyl)butanoate
SMILESCOC(=O)C(C(C)=O)C1CCCC(=O)C1
InChIInChI=1S/C11H16O4/c1-7(12)10(11(14)15-2)8-4-3-5-9(13)6-8/h8,10H,3-6H2,1-2H3
InChIKeyLRJCJDIMWXPCDI-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.12
Rot. Bonds3

About methyl 3-oxo-2-(3-oxocyclohexyl)butanoate

methyl 3-oxo-2-(3-oxocyclohexyl)butanoate (PubChem CID 11715454) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 3-oxo-2-(3-oxocyclohexyl)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(3-oxocyclohexyl)butanoate
PubChem CID11715454
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 3-oxo-2-(3-oxocyclohexyl)butanoate
SMILESCOC(=O)C(C(C)=O)C1CCCC(=O)C1
InChIInChI=1S/C11H16O4/c1-7(12)10(11(14)15-2)8-4-3-5-9(13)6-8/h8,10H,3-6H2,1-2H3
InChIKeyLRJCJDIMWXPCDI-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Cmldbu00002581
CID 358296
Cyclohexanepropanoic acid, 2-oxo-, methyl ester
CID 112036
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Methyl 6-methyl-2,4-cyclohexanedionecarboxylate
CID 4661376
Dimethyl (3-oxo-2-pentylcyclopentyl)malonate
CID 103546
1,3-Dimethyl 4-oxocyclohexane-1,3-dicarboxylate
CID 225079
Dimethyl 2-oxocyclohexane-1,3-dicarboxylate
CID 2802935
1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
Methyl 6-[3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexyl]-6-oxohexanoate
CID 3743979
Dimethyl (R)-2-(3-oxocyclohexyl)malonate
CID 10082482
Diethyl 2-cyclohexylmalonate
CID 240541
Diethyl methyl(3-oxocyclohexyl)malonate
CID 103616

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(3-oxocyclohexyl)butanoate?
The IUPAC name of methyl 3-oxo-2-(3-oxocyclohexyl)butanoate (CID 11715454) is methyl 3-oxo-2-(3-oxocyclohexyl)butanoate.
What is the SMILES notation for methyl 3-oxo-2-(3-oxocyclohexyl)butanoate?
The canonical SMILES for methyl 3-oxo-2-(3-oxocyclohexyl)butanoate is COC(=O)C(C(C)=O)C1CCCC(=O)C1.
What is the InChIKey of methyl 3-oxo-2-(3-oxocyclohexyl)butanoate?
The InChIKey is LRJCJDIMWXPCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)10(11(14)15-2)8-4-3-5-9(13)6-8/h8,10H,3-6H2,1-2H3.
What are the key properties of methyl 3-oxo-2-(3-oxocyclohexyl)butanoate?
methyl 3-oxo-2-(3-oxocyclohexyl)butanoate has a molecular weight of 212.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(3-oxocyclohexyl)butanoate is sourced from PubChem (CID 11715454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).