methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate

C10H16O3 — CID 5314361

IUPACmethyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C)(C)CC1=O
InChIInChI=1S/C10H16O3/c1-10(2)5-4-7(8(11)6-10)9(12)13-3/h7H,4-6H2,1-3H3
InChIKeyBHMOBBBEXFZLKW-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds1

About methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate

methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate (PubChem CID 5314361) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate
PubChem CID5314361
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C)(C)CC1=O
InChIInChI=1S/C10H16O3/c1-10(2)5-4-7(8(11)6-10)9(12)13-3/h7H,4-6H2,1-3H3
InChIKeyBHMOBBBEXFZLKW-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
CID 94866
Ethyl 4-methyl-2-oxocyclohexanecarboxylate
CID 98162
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
Methyl 1,4-dimethylcyclohexane-1-carboxylate
CID 23513561
Methyl 2-acetyloctanoate
CID 3390996
Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester
CID 227357
Dimethyl Cyclohexane-1,1-dicarboxylate
CID 10965525
Cyclohexanecarboxylic acid, 2-oxo-, methyl ester
CID 170489
Methyl 3-methyl-2-oxocyclohexane-1-carboxylate
CID 11194576
Ethyl 3-methyl-2-oxocyclohexane-1-carboxylate
CID 12368134

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate (CID 5314361) is methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate is COC(=O)C1CCC(C)(C)CC1=O.
What is the InChIKey of methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is BHMOBBBEXFZLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)5-4-7(8(11)6-10)9(12)13-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate?
methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 5314361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).