methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate

C12H20O3 — CID 154814244

IUPACmethyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(C)(C)CCC1(C)C
InChIInChI=1S/C12H20O3/c1-11(2)6-7-12(3,4)9(13)8(11)10(14)15-5/h8H,6-7H2,1-5H3
InChIKeyBYOHLIOJQGCSJR-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds1

About methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate

methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate (PubChem CID 154814244) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate
PubChem CID154814244
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(C)(C)CCC1(C)C
InChIInChI=1S/C12H20O3/c1-11(2)6-7-12(3,4)9(13)8(11)10(14)15-5/h8H,6-7H2,1-5H3
InChIKeyBYOHLIOJQGCSJR-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate (CID 154814244) is methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate is COC(=O)C1C(=O)C(C)(C)CCC1(C)C.
What is the InChIKey of methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is BYOHLIOJQGCSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2)6-7-12(3,4)9(13)8(11)10(14)15-5/h8H,6-7H2,1-5H3.
What are the key properties of methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate?
methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 154814244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).